CID 71539018

Ec1169

Structural Information

Molecular Formula
C78H112N14O28S3
SMILES
CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CC3=CC=C(C=C3)CNC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]4CCCCN4C
InChI
InChI=1S/C78H112N14O28S3/c1-9-15-64(102)119-41-92(72(108)65(43(5)10-2)88-70(107)57-17-12-14-29-91(57)8)58(42(3)4)37-59(120-45(7)93)71-85-55(39-121-71)69(106)81-49(33-46-22-24-50(94)25-23-46)32-44(6)66(103)89-90-78(117)118-30-31-122-123-40-56(75(113)114)84-68(105)54(36-63(100)101)83-67(104)53(35-62(98)99)82-60(95)34-47-18-20-48(21-19-47)38-80-76(115)79-28-13-11-16-51(73(109)110)86-77(116)87-52(74(111)112)26-27-61(96)97/h18-25,39,42-44,49,51-54,56-59,65,94H,9-17,26-38,40-41H2,1-8H3,(H,81,106)(H,82,95)(H,83,104)(H,84,105)(H,88,107)(H,89,103)(H,90,117)(H,96,97)(H,98,99)(H,100,101)(H,109,110)(H,111,112)(H,113,114)(H2,79,80,115)(H2,86,87,116)/t43-,44-,49+,51-,52-,53-,54-,56-,57+,58+,59+,65-/m0/s1
InChIKey
FHMWPGDRYQRIPB-IEAKDTJSSA-N
Compound name
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1788.6932 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1789.7005 423.2
[M+Na]+ 1811.6824 410.0
[M-H]- 1787.6859 434.6
[M+NH4]+ 1806.7270 420.2
[M+K]+ 1827.6564 407.2
[M+H-H2O]+ 1771.6905 393.6
[M+HCOO]- 1833.6914 416.2
[M+CH3COO]- 1847.7071 414.3
[M+Na-2H]- 1809.6679 459.2
[M]+ 1788.6927 427.8
[M]- 1788.6937 427.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.