PubChemLite - Oh-demethylspheroidene (C40H60O2)

Structural Information

Molecular Formula

SMILES

C/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/CC(C)(C)O)/C)/C)/CCCC(C)(C)O

InChI

InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,17,19-25,27-29,41-42H,16,18,26,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChIKey

QWBRVLJPJJNHCQ-SDTALWBMSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaene-2,31-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]+	573.46663	230.1
[M+Na]+	595.44857	236.2
[M+NH4]+	590.49317	232.8
[M+K]+	611.42251	232.9
[M-H]-	571.45207	225.4
[M+Na-2H]-	593.43402	234.3
[M]+	572.45880	229.7
[M]-	572.45990	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.46663

230.1

[M+Na]+

595.44857

236.2

[M+NH4]+

590.49317

232.8

[M+K]+

611.42251

232.9

[M-H]-

571.45207

225.4

[M+Na-2H]-

593.43402

234.3

[M]+

572.45880

229.7

[M]-

572.45990

229.7

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

Oh-demethylspheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe