CID 491055

Schembl5121393

Structural Information

Molecular Formula
C28H27N5O5
SMILES
C1CCC(CC1)N2C3=C(N=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C28H27N5O5/c34-19-6-7-21-20(13-19)17(14-29-21)12-23(28(36)37)31-27(35)22-8-9-24-25(30-22)32-26(16-10-11-38-15-16)33(24)18-4-2-1-3-5-18/h6-11,13-15,18,23,29,34H,1-5,12H2,(H,31,35)(H,36,37)/t23-/m0/s1
InChIKey
RFDYHOGILZPEQN-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)imidazo[4,5-b]pyridine-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

513.20123 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.20851 210.9
[M+Na]+ 536.19045 214.7
[M-H]- 512.19395 219.5
[M+NH4]+ 531.23505 214.4
[M+K]+ 552.16439 210.6
[M+H-H2O]+ 496.19849 202.1
[M+HCOO]- 558.19943 222.0
[M+CH3COO]- 572.21508 216.9
[M+Na-2H]- 534.17590 206.5
[M]+ 513.20068 211.1
[M]- 513.20178 211.1
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.