PubChemLite - Schembl2837321 (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(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/CC(C)(C)O)/C)/C

InChI

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

InChIKey

FOUGFFVPRFFMLC-BOBWQXBNSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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	242.0
[M-H]-	567.42076	228.3
[M+NH4]+	586.46186	236.4
[M+K]+	607.39120	242.1
[M+H-H2O]+	551.42530	238.5
[M+HCOO]-	613.42624	238.2
[M+CH3COO]-	627.44189	254.8
[M+Na-2H]-	589.40271	229.1
[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

242.0

[M-H]-

567.42076

228.3

[M+NH4]+

586.46186

236.4

[M+K]+

607.39120

242.1

[M+H-H2O]+

551.42530

238.5

[M+HCOO]-

613.42624

238.2

[M+CH3COO]-

627.44189

254.8

[M+Na-2H]-

589.40271

229.1

[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.

Schembl2837321

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe