PubChemLite - 2-hydroxyspheroidene (C41H60O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/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)OC)O)/C)/C)/C)C

InChI

InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

IYSJCVOSCTVRGJ-FZFXUSNISA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-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]+	585.46663	236.9
[M+Na]+	607.44857	250.5
[M-H]-	583.45207	237.5
[M+NH4]+	602.49317	249.6
[M+K]+	623.42251	253.9
[M+H-H2O]+	567.45661	237.9
[M+HCOO]-	629.45755	234.7
[M+CH3COO]-	643.47320	260.2
[M+Na-2H]-	605.43402	229.1
[M]+	584.45880	236.4
[M]-	584.45990	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.46663

236.9

[M+Na]+

607.44857

250.5

[M-H]-

583.45207

237.5

[M+NH4]+

602.49317

249.6

[M+K]+

623.42251

253.9

[M+H-H2O]+

567.45661

237.9

[M+HCOO]-

629.45755

234.7

[M+CH3COO]-

643.47320

260.2

[M+Na-2H]-

605.43402

229.1

[M]+

584.45880

236.4

[M]-

584.45990

236.4

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

2-hydroxyspheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe