CID 490977

(2s)-2-[[1-cyclohexyl-2-[3-(3-methylphenoxy)phenyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C37H34N4O5
SMILES
CC1=CC(=CC=C1)OC2=CC=CC(=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)N[C@@H](C6=CNC7=C6C=C(C=C7)O)C(=O)O
InChI
InChI=1S/C37H34N4O5/c1-22-7-5-11-27(17-22)46-28-12-6-8-23(18-28)35-39-32-19-24(13-16-33(32)41(35)25-9-3-2-4-10-25)36(43)40-34(37(44)45)30-21-38-31-15-14-26(42)20-29(30)31/h5-8,11-21,25,34,38,42H,2-4,9-10H2,1H3,(H,40,43)(H,44,45)/t34-/m0/s1
InChIKey
XYDXGTYWQNBOJO-UMSFTDKQSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-[3-(3-methylphenoxy)phenyl]benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2529 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.26018 237.2
[M+Na]+ 637.24212 239.1
[M-H]- 613.24562 247.7
[M+NH4]+ 632.28672 236.4
[M+K]+ 653.21606 232.7
[M+H-H2O]+ 597.25016 225.3
[M+HCOO]- 659.25110 246.8
[M+CH3COO]- 673.26675 240.6
[M+Na-2H]- 635.22757 232.3
[M]+ 614.25235 235.7
[M]- 614.25345 235.7
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.