PubChemLite - Thiothece-474 (C41H58O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)CCC(C)(C)OC)/C)/C

InChI

InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+

InChIKey

VOXGPKABGLVWPB-XBIRMVLJSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-methoxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one

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]+	583.45094	234.8
[M+Na]+	605.43288	249.7
[M-H]-	581.43638	234.8
[M+NH4]+	600.47748	247.5
[M+K]+	621.40682	250.2
[M+H-H2O]+	565.44092	237.1
[M+HCOO]-	627.44186	243.7
[M+CH3COO]-	641.45751	262.1
[M+Na-2H]-	603.41833	227.3
[M]+	582.44311	235.6
[M]-	582.44421	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.45094

234.8

[M+Na]+

605.43288

249.7

[M-H]-

581.43638

234.8

[M+NH4]+

600.47748

247.5

[M+K]+

621.40682

250.2

[M+H-H2O]+

565.44092

237.1

[M+HCOO]-

627.44186

243.7

[M+CH3COO]-

641.45751

262.1

[M+Na-2H]-

603.41833

227.3

[M]+

582.44311

235.6

[M]-

582.44421

235.6

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

Thiothece-474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe