CID 491177

(2s)-3-[5-(carboxymethyloxy)-1h-indol-3-yl]-2-[[1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C34H31F3N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)OCC(=O)O)C(=O)O)N=C2C6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C34H31F3N4O6/c35-34(36,37)22-9-6-19(7-10-22)31-39-27-14-20(8-13-29(27)41(31)23-4-2-1-3-5-23)32(44)40-28(33(45)46)15-21-17-38-26-12-11-24(16-25(21)26)47-18-30(42)43/h6-14,16-17,23,28,38H,1-5,15,18H2,(H,40,44)(H,42,43)(H,45,46)/t28-/m0/s1
InChIKey
LJHWVHFNZHMJSL-NDEPHWFRSA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1H-indol-3-yl]-2-[[1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.21954 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.22682 241.8
[M+Na]+ 671.20876 243.4
[M-H]- 647.21226 245.7
[M+NH4]+ 666.25336 240.0
[M+K]+ 687.18270 237.9
[M+H-H2O]+ 631.21680 229.4
[M+HCOO]- 693.21774 246.3
[M+CH3COO]- 707.23339 263.2
[M+Na-2H]- 669.19421 236.5
[M]+ 648.21899 238.8
[M]- 648.22009 238.8
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.