CID 129908993

Chembl3885301

Structural Information

Molecular Formula
C72H76N10O15
SMILES
C1=CC=C2C(=C1)C(=CN2)CCOC3=C(C=CC(=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)CCC(=O)NCCOCCOCCOCCNC(=O)CCC(=O)NC6=C(C=C(C=C6)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O)OCCC9=CNC1=CC=CC=C19
InChI
InChI=1S/C72H76N10O15/c83-65(21-23-67(85)79-59-19-17-45(39-63(59)96-29-25-47-41-75-55-13-5-1-9-51(47)55)69(87)81-61(71(89)90)37-49-43-77-57-15-7-3-11-53(49)57)73-27-31-93-33-35-95-36-34-94-32-28-74-66(84)22-24-68(86)80-60-20-18-46(40-64(60)97-30-26-48-42-76-56-14-6-2-10-52(48)56)70(88)82-62(72(91)92)38-50-44-78-58-16-8-4-12-54(50)58/h1-20,39-44,61-62,75-78H,21-38H2,(H,73,83)(H,74,84)(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,89,90)(H,91,92)/t61-,62-/m0/s1
InChIKey
HJCSAMXZVBIXAC-TVHLTLAGSA-N
Compound name
(2S)-2-[[4-[[4-[2-[2-[2-[2-[[4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1320.5492 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1321.5565 318.9
[M+Na]+ 1343.5384 326.8
[M-H]- 1319.5419 324.9
[M+NH4]+ 1338.5830 324.3
[M+K]+ 1359.5124 326.0
[M+H-H2O]+ 1303.5465 295.2
[M+HCOO]- 1365.5474 323.2
[M+CH3COO]- 1379.5631 324.2
[M+Na-2H]- 1341.5239 334.1
[M]+ 1320.5487 363.5
[M]- 1320.5497 363.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.