PubChemLite - 3,4,11',12'-tetrahydrospheroidene (C41H64O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)OC)/C)/C)/C)C

InChI

InChI=1S/C41H64O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,16,18,20-22,25-28,30-31H,14-15,17,19,23-24,29,32-33H2,1-11H3/b13-12+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChIKey

BISHVLROUFQUDS-LYYKGUCYSA-N

Compound name

(6E,10E,14E,16E,18E,20E,22E,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,24,26-decaene

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]+	573.50298	241.2
[M+Na]+	595.48492	254.7
[M-H]-	571.48842	238.5
[M+NH4]+	590.52952	253.2
[M+K]+	611.45886	258.5
[M+H-H2O]+	555.49296	242.6
[M+HCOO]-	617.49390	241.3
[M+CH3COO]-	631.50955	262.8
[M+Na-2H]-	593.47037	232.7
[M]+	572.49515	242.2
[M]-	572.49625	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.50298

241.2

[M+Na]+

595.48492

254.7

[M-H]-

571.48842

238.5

[M+NH4]+

590.52952

253.2

[M+K]+

611.45886

258.5

[M+H-H2O]+

555.49296

242.6

[M+HCOO]-

617.49390

241.3

[M+CH3COO]-

631.50955

262.8

[M+Na-2H]-

593.47037

232.7

[M]+

572.49515

242.2

[M]-

572.49625

242.2

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

3,4,11',12'-tetrahydrospheroidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe