PubChemLite - Schembl2833642 (C40H56O2)

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=C/C(C(C)(C)O)O)/C)/C

InChI

InChI=1S/C40H56O2/c1-31(19-13-21-33(3)22-15-24-35(5)27-29-38(41)40(9,10)42)17-11-12-18-32(2)20-14-23-34(4)26-28-37-36(6)25-16-30-39(37,7)8/h11-15,17-24,26-29,38,41-42H,16,25,30H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,31-17+,32-18+,33-21+,34-23+,35-24+

InChIKey

OMJAWWPQNWDDBQ-RCMIEKQSSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaene-2,3-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]+	569.43532	227.2
[M+Na]+	591.41726	240.2
[M-H]-	567.42076	226.9
[M+NH4]+	586.46186	235.3
[M+K]+	607.39120	240.5
[M+H-H2O]+	551.42530	239.3
[M+HCOO]-	613.42624	233.3
[M+CH3COO]-	627.44189	254.2
[M+Na-2H]-	589.40271	229.3
[M]+	568.42749	225.3
[M]-	568.42859	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

227.2

[M+Na]+

591.41726

240.2

[M-H]-

567.42076

226.9

[M+NH4]+

586.46186

235.3

[M+K]+

607.39120

240.5

[M+H-H2O]+

551.42530

239.3

[M+HCOO]-

613.42624

233.3

[M+CH3COO]-

627.44189

254.2

[M+Na-2H]-

589.40271

229.3

[M]+

568.42749

225.3

[M]-

568.42859

225.3

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

Schembl2833642

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe