PubChemLite - Schembl2838707 (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/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)/C)C

InChI

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

InChIKey

DBXCVRBPPRBFRM-PLKLGRONSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-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	229.6
[M+Na]+	591.41726	243.0
[M-H]-	567.42076	230.9
[M+NH4]+	586.46186	240.4
[M+K]+	607.39120	245.6
[M+H-H2O]+	551.42530	229.6
[M+HCOO]-	613.42624	227.0
[M+CH3COO]-	627.44189	253.8
[M+Na-2H]-	589.40271	222.1
[M]+	568.42749	227.6
[M]-	568.42859	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

229.6

[M+Na]+

591.41726

243.0

[M-H]-

567.42076

230.9

[M+NH4]+

586.46186

240.4

[M+K]+

607.39120

245.6

[M+H-H2O]+

551.42530

229.6

[M+HCOO]-

613.42624

227.0

[M+CH3COO]-

627.44189

253.8

[M+Na-2H]-

589.40271

222.1

[M]+

568.42749

227.6

[M]-

568.42859

227.6

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

Schembl2838707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe