CID 5276129

Schembl13904777

Structural Information

Molecular Formula
C29H31N5O4
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)C1=NC2=C(C=C1)C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O
InChI
InChI=1S/C29H31N5O4/c1-16(2)25(26(30)35)33-28(36)22-12-8-17-14-18(9-11-21(17)31-22)27-32-23-15-19(29(37)38)10-13-24(23)34(27)20-6-4-3-5-7-20/h8-16,20,25H,3-7H2,1-2H3,(H2,30,35)(H,33,36)(H,37,38)/t25-/m0/s1
InChIKey
PDLQPONUFAWFEM-VWLOTQADSA-N
Compound name
2-[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

513.2376 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.24488 220.0
[M+Na]+ 536.22682 221.7
[M-H]- 512.23032 225.3
[M+NH4]+ 531.27142 223.0
[M+K]+ 552.20076 216.9
[M+H-H2O]+ 496.23486 208.9
[M+HCOO]- 558.23580 229.7
[M+CH3COO]- 572.25145 224.3
[M+Na-2H]- 534.21227 216.4
[M]+ 513.23705 217.1
[M]- 513.23815 217.1
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.