PubChemLite - (2s)-2-[[(1s,4s,10s,13s,19s,22s,25s,29r,30s,33s,43s)-30-[[(2s,3r)-2-[[(2s)-1-[(2s)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1h-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontane-43-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (C86H108N16O25)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C

InChI

InChI=1S/C86H108N16O25/c1-43(2)34-58-75(113)90-56-14-8-9-31-87-68(108)39-60(77(115)97-64(86(124)125)37-49-21-27-53(107)28-22-49)93-74(112)57-29-30-69(109)126-42-65(98-80(118)66-15-10-32-101(66)85(123)63(96-73(56)111)36-48-19-25-52(106)26-20-48)79(117)94-61(78(116)92-59(76(114)91-57)38-50-41-88-55-13-7-6-12-54(50)55)40-70(110)127-45(4)72(83(121)95-58)100-82(120)71(44(3)103)99-81(119)67-16-11-33-102(67)84(122)62(89-46(5)104)35-47-17-23-51(105)24-18-47/h6-7,12-13,17-28,41,43-45,56-67,71-72,88,103,105-107H,8-11,14-16,29-40,42H2,1-5H3,(H,87,108)(H,89,104)(H,90,113)(H,91,114)(H,92,116)(H,93,112)(H,94,117)(H,95,121)(H,96,111)(H,97,115)(H,98,118)(H,99,119)(H,100,120)(H,124,125)/t44-,45-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,71+,72+/m1/s1

InChIKey

QIXNFZOBUNPVTK-GZLXVXMUSA-N

Compound name

(2S)-2-[[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,43S)-30-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,44,46-decazatetracyclo[17.16.10.213,25.06,10]heptatetracontane-43-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1765.7745	295.9
[M+Na]+	1787.7564	298.9
[M-H]-	1763.7599	290.7
[M+NH4]+	1782.8010	293.7
[M+K]+	1803.7304	283.3
[M+H-H2O]+	1747.7645	266.8
[M+HCOO]-	1809.7654	293.4
[M+CH3COO]-	1823.7811	294.5
[M+Na-2H]-	1785.7419	301.9
[M]+	1764.7667	302.9
[M]-	1764.7677	302.9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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