CID 5276121

Schembl4130716

Structural Information

Molecular Formula
C31H33N3O4
SMILES
CC1(C(CC1C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)CC(=O)O)C
InChI
InChI=1S/C31H33N3O4/c1-31(2)21(17-28(35)36)16-23(31)25-12-8-18-14-19(9-11-24(18)32-25)29-33-26-15-20(30(37)38)10-13-27(26)34(29)22-6-4-3-5-7-22/h8-15,21-23H,3-7,16-17H2,1-2H3,(H,35,36)(H,37,38)
InChIKey
MMANKFKBTGWHHJ-UHFFFAOYSA-N
Compound name
2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

511.2471 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.25438 229.1
[M+Na]+ 534.23632 232.8
[M-H]- 510.23982 235.9
[M+NH4]+ 529.28092 228.4
[M+K]+ 550.21026 229.1
[M+H-H2O]+ 494.24436 211.7
[M+HCOO]- 556.24530 235.7
[M+CH3COO]- 570.26095 233.2
[M+Na-2H]- 532.22177 223.6
[M]+ 511.24655 235.5
[M]- 511.24765 235.5
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.