PubChemLite - S-gboxin (C27H32F3N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CN2C3=CC=CC=C3[N+](=C2C4=CC(=CC=C4)C(F)(F)F)C)C(C)C

InChI

InChI=1S/C27H32F3N2O2/c1-17(2)21-13-12-18(3)14-24(21)34-25(33)16-32-23-11-6-5-10-22(23)31(4)26(32)19-8-7-9-20(15-19)27(28,29)30/h5-11,15,17-18,21,24H,12-14,16H2,1-4H3/q+1/t18-,21+,24-/m1/s1

InChIKey

SEQMOATXHAQCSW-UTSGNWPNSA-N

Compound name

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[3-methyl-2-[3-(trifluoromethyl)phenyl]benzimidazol-3-ium-1-yl]acetate

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]+	474.24886	220.8
[M+Na]+	496.23080	227.0
[M-H]-	472.23430	224.9
[M+NH4]+	491.27540	228.5
[M+K]+	512.20474	214.6
[M+H-H2O]+	456.23884	210.4
[M+HCOO]-	518.23978	230.0
[M+CH3COO]-	532.25543	232.0
[M+Na-2H]-	494.21625	217.5
[M]+	473.24103	217.3
[M]-	473.24213	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.24886

220.8

[M+Na]+

496.23080

227.0

[M-H]-

472.23430

224.9

[M+NH4]+

491.27540

228.5

[M+K]+

512.20474

214.6

[M+H-H2O]+

456.23884

210.4

[M+HCOO]-

518.23978

230.0

[M+CH3COO]-

532.25543

232.0

[M+Na-2H]-

494.21625

217.5

[M]+

473.24103

217.3

[M]-

473.24213

217.3

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

S-gboxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe