CID 129909013

Chembl3885026

Structural Information

Molecular Formula
C42H42ClN5O6
SMILES
C1=CC=C2C(=C1)C(=CN2)CCC(=O)NCCCCCC(=O)NC3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)OCC6=CC=C(C=C6)Cl
InChI
InChI=1S/C42H42ClN5O6/c43-31-17-13-27(14-18-31)26-54-38-23-28(41(51)48-37(42(52)53)22-30-25-46-35-11-6-4-9-33(30)35)15-19-36(38)47-40(50)12-2-1-7-21-44-39(49)20-16-29-24-45-34-10-5-3-8-32(29)34/h3-6,8-11,13-15,17-19,23-25,37,45-46H,1-2,7,12,16,20-22,26H2,(H,44,49)(H,47,50)(H,48,51)(H,52,53)/t37-/m0/s1
InChIKey
MGXDYLMUKNBWDY-QNGWXLTQSA-N
Compound name
(2S)-2-[[3-[(4-chlorophenyl)methoxy]-4-[6-[3-(1H-indol-3-yl)propanoylamino]hexanoylamino]benzoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

747.28235 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.28963 264.1
[M+Na]+ 770.27157 262.2
[M-H]- 746.27507 272.1
[M+NH4]+ 765.31617 259.8
[M+K]+ 786.24551 256.8
[M+H-H2O]+ 730.27961 253.2
[M+HCOO]- 792.28055 273.1
[M+CH3COO]- 806.29620 284.5
[M+Na-2H]- 768.25702 260.3
[M]+ 747.28180 270.0
[M]- 747.28290 270.0
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.