PubChemLite - Schembl13904497 (C35H28FN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=C(C=C5C(=C4)C=CC(=N5)C6=CC=CC=C6C7=CC=CC=C7)F

InChI

InChI=1S/C35H28FN3O2/c36-29-21-31-23(15-17-30(37-31)27-14-8-7-13-26(27)22-9-3-1-4-10-22)19-28(29)34-38-32-20-24(35(40)41)16-18-33(32)39(34)25-11-5-2-6-12-25/h1,3-4,7-10,13-21,25H,2,5-6,11-12H2,(H,40,41)

InChIKey

HNTUQQPISDJRNG-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[7-fluoro-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	542.22383	234.8
[M+Na]+	564.20577	240.6
[M-H]-	540.20927	244.7
[M+NH4]+	559.25037	236.6
[M+K]+	580.17971	229.9
[M+H-H2O]+	524.21381	218.3
[M+HCOO]-	586.21475	244.3
[M+CH3COO]-	600.23040	239.1
[M+Na-2H]-	562.19122	231.3
[M]+	541.21600	230.2
[M]-	541.21710	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.22383

234.8

[M+Na]+

564.20577

240.6

[M-H]-

540.20927

244.7

[M+NH4]+

559.25037

236.6

[M+K]+

580.17971

229.9

[M+H-H2O]+

524.21381

218.3

[M+HCOO]-

586.21475

244.3

[M+CH3COO]-

600.23040

239.1

[M+Na-2H]-

562.19122

231.3

[M]+

541.21600

230.2

[M]-

541.21710

230.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl13904497

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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