CID 490999

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

Structural Information

Molecular Formula
C28H30N4O5
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=C2C6CCCO6
InChI
InChI=1S/C28H30N4O5/c33-18-9-10-21-19(14-18)20(15-29-21)25(28(35)36)31-27(34)16-8-11-23-22(13-16)30-26(24-7-4-12-37-24)32(23)17-5-2-1-3-6-17/h8-11,13-15,17,24-25,29,33H,1-7,12H2,(H,31,34)(H,35,36)/t24?,25-/m0/s1
InChIKey
CNVFFKYWRYZJJB-BBMPLOMVSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(oxolan-2-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

502.22162 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.22890 209.7
[M+Na]+ 525.21084 211.9
[M-H]- 501.21434 218.5
[M+NH4]+ 520.25544 214.9
[M+K]+ 541.18478 208.0
[M+H-H2O]+ 485.21888 201.6
[M+HCOO]- 547.21982 219.4
[M+CH3COO]- 561.23547 215.4
[M+Na-2H]- 523.19629 203.5
[M]+ 502.22107 206.8
[M]- 502.22217 206.8
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.