CID 491004

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

Structural Information

Molecular Formula
C28H27N5O5
SMILES
CC1=NOC(=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](C5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C28H27N5O5/c1-15-11-24(38-32-15)26-30-22-12-16(7-10-23(22)33(26)17-5-3-2-4-6-17)27(35)31-25(28(36)37)20-14-29-21-9-8-18(34)13-19(20)21/h7-14,17,25,29,34H,2-6H2,1H3,(H,31,35)(H,36,37)/t25-/m0/s1
InChIKey
WEFUUYJCYGWBRU-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(3-methyl-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

513.20123 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.20851 213.0
[M+Na]+ 536.19045 217.7
[M-H]- 512.19395 222.0
[M+NH4]+ 531.23505 216.8
[M+K]+ 552.16439 213.5
[M+H-H2O]+ 496.19849 204.5
[M+HCOO]- 558.19943 224.1
[M+CH3COO]- 572.21508 219.2
[M+Na-2H]- 534.17590 207.8
[M]+ 513.20068 213.7
[M]- 513.20178 213.7
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.