PubChemLite - Gs 1500 (C31H44O3S)

Structural Information

Molecular Formula

SMILES

C[C@@H](CSC1=CC=CC(=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

InChI

InChI=1S/C31H44O3S/c1-20(19-35-26-10-6-9-24(17-26)30(3,4)34)27-13-14-28-22(8-7-15-31(27,28)5)11-12-23-16-25(32)18-29(33)21(23)2/h6,9-12,17,20,25,27-29,32-34H,2,7-8,13-16,18-19H2,1,3-5H3/b22-11+,23-12-/t20-,25+,27+,28-,29-,31+/m0/s1

InChIKey

FWRFAYZHYQBYOY-GRWVKNQXSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenyl]sulfanylpropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

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]+	497.30840	224.3
[M+Na]+	519.29034	224.6
[M-H]-	495.29384	227.7
[M+NH4]+	514.33494	234.5
[M+K]+	535.26428	216.5
[M+H-H2O]+	479.29838	218.6
[M+HCOO]-	541.29932	223.8
[M+CH3COO]-	555.31497	235.9
[M+Na-2H]-	517.27579	215.4
[M]+	496.30057	217.5
[M]-	496.30167	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.30840

224.3

[M+Na]+

519.29034

224.6

[M-H]-

495.29384

227.7

[M+NH4]+

514.33494

234.5

[M+K]+

535.26428

216.5

[M+H-H2O]+

479.29838

218.6

[M+HCOO]-

541.29932

223.8

[M+CH3COO]-

555.31497

235.9

[M+Na-2H]-

517.27579

215.4

[M]+

496.30057

217.5

[M]-

496.30167

217.5

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

Gs 1500

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe