CID 491145

Chembl175002

Structural Information

Molecular Formula
C29H29N5O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)N)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C29H29N5O4/c30-20-7-8-23-22(14-20)19(15-31-23)13-25(29(36)37)33-28(35)17-6-9-26-24(12-17)32-27(18-10-11-38-16-18)34(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,31H,1-5,13,30H2,(H,33,35)(H,36,37)/t25-/m0/s1
InChIKey
WDWIFPFPMQECPW-VWLOTQADSA-N
Compound name
(2S)-3-(5-amino-1H-indol-3-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

511.22195 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.22923 212.4
[M+Na]+ 534.21117 215.8
[M-H]- 510.21467 222.7
[M+NH4]+ 529.25577 217.6
[M+K]+ 550.18511 211.3
[M+H-H2O]+ 494.21921 203.7
[M+HCOO]- 556.22015 226.3
[M+CH3COO]- 570.23580 218.7
[M+Na-2H]- 532.19662 208.0
[M]+ 511.22140 211.5
[M]- 511.22250 211.5
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.