CID 491005

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

Structural Information

Molecular Formula
C27H25N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=NO6
InChI
InChI=1S/C27H25N5O5/c33-17-7-8-20-18(13-17)19(14-28-20)24(27(35)36)31-26(34)15-6-9-22-21(12-15)30-25(23-10-11-29-37-23)32(22)16-4-2-1-3-5-16/h6-14,16,24,28,33H,1-5H2,(H,31,34)(H,35,36)/t24-/m0/s1
InChIKey
WQJZBMGIIHVVCG-DEOSSOPVSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(1,2-oxazol-5-yl)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

499.18558 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19286 206.9
[M+Na]+ 522.17480 211.3
[M-H]- 498.17830 215.7
[M+NH4]+ 517.21940 211.0
[M+K]+ 538.14874 207.2
[M+H-H2O]+ 482.18284 198.3
[M+HCOO]- 544.18378 218.4
[M+CH3COO]- 558.19943 213.3
[M+Na-2H]- 520.16025 203.0
[M]+ 499.18503 206.9
[M]- 499.18613 206.9
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.