PubChemLite - 3-{n-[(11s,26r)-3,6,9,15,21,24-hexaaza-7,22-bis((1r)-1-hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)tricyclo[22.3.0.0<9,13>]heptacos-11-yl]carbamoyl}propanoic acid (C61H76N8O15)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)[C@@H](C)O)NC(=O)CCC(=O)O

InChI

InChI=1S/C61H76N8O15/c1-4-5-6-30-84-46-24-20-41(21-25-46)39-14-12-38(13-15-39)40-16-18-42(19-17-40)55(77)64-47-8-7-29-62-58(80)49-31-43(63-51(74)27-28-52(75)76)33-68(49)60(82)53(35(2)70)67-57(79)48(26-11-37-9-22-44(72)23-10-37)65-59(81)50-32-45(73)34-69(50)61(83)54(36(3)71)66-56(47)78/h9-10,12-25,35-36,43,45,47-50,53-54,70-73H,4-8,11,26-34H2,1-3H3,(H,62,80)(H,63,74)(H,64,77)(H,65,81)(H,66,78)(H,67,79)(H,75,76)/t35-,36-,43+,45-,47+,48+,49+,50+,53+,54+/m1/s1

InChIKey

HTPNMTBPBJTDEM-ODIBHZNJSA-N

Compound name

4-[[(3S,6S,9S,11R,15S,18S,24S,26S)-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-26-yl]amino]-4-oxobutanoic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1161.5503	311.7
[M+Na]+	1183.5322	316.9
[M-H]-	1159.5357	307.3
[M+NH4]+	1178.5768	311.2
[M+K]+	1199.5062	301.0
[M+H-H2O]+	1143.5403	279.4
[M+HCOO]-	1205.5412	310.9
[M+CH3COO]-	1219.5569	312.7
[M+Na-2H]-	1181.5177	318.2
[M]+	1160.5425	329.8
[M]-	1160.5435	329.8

3-{n-[(11s,26r)-3,6,9,15,21,24-hexaaza-7,22-bis((1r)-1-hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)tricyclo[22.3.0.0<9,13>]heptacos-11-yl]carbamoyl}propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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