CID 6480020

(e)-3-[4-[[(2r)-2-[[1-cyclohexyl-2-(3-furyl)imidazo[4,5-b]pyridine-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C29H29N5O5
SMILES
C[C@H](C(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)C2=NC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H29N5O5/c1-18(28(37)31-21-10-7-19(8-11-21)9-14-25(35)36)30-29(38)23-12-13-24-26(32-23)33-27(20-15-16-39-17-20)34(24)22-5-3-2-4-6-22/h7-18,22H,2-6H2,1H3,(H,30,38)(H,31,37)(H,35,36)/b14-9+/t18-/m1/s1
InChIKey
YXFAXVGTYXUASD-MOVXZBDNSA-N
Compound name
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(furan-3-yl)imidazo[4,5-b]pyridine-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.21686 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.22414 221.6
[M+Na]+ 550.20608 222.8
[M-H]- 526.20958 230.9
[M+NH4]+ 545.25068 223.4
[M+K]+ 566.18002 219.1
[M+H-H2O]+ 510.21412 210.6
[M+HCOO]- 572.21506 235.0
[M+CH3COO]- 586.23071 226.7
[M+Na-2H]- 548.19153 217.4
[M]+ 527.21631 220.4
[M]- 527.21741 220.4
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.