PubChemLite - 1-methoxy-1'-hydroxy-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-4-on (C41H62O3)

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

InChI

InChI=1S/C41H62O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-15,17,19-23,25-27,29,43H,16,18,24,28,30-32H2,1-11H3/b13-12+,21-14+,22-15+,27-17+,33-19+,34-20+,35-23+,36-25+,37-26+,38-29+

InChIKey

ROEFDDKNUCSGSE-OXSCYCTNSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one

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]+	603.47718	237.5
[M+Na]+	625.45912	249.2
[M-H]-	601.46262	238.9
[M+NH4]+	620.50372	250.4
[M+K]+	641.43306	253.9
[M+H-H2O]+	585.46716	236.4
[M+HCOO]-	647.46810	237.6
[M+CH3COO]-	661.48375	263.3
[M+Na-2H]-	623.44457	228.7
[M]+	602.46935	239.0
[M]-	602.47045	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.47718

237.5

[M+Na]+

625.45912

249.2

[M-H]-

601.46262

238.9

[M+NH4]+

620.50372

250.4

[M+K]+

641.43306

253.9

[M+H-H2O]+

585.46716

236.4

[M+HCOO]-

647.46810

237.6

[M+CH3COO]-

661.48375

263.3

[M+Na-2H]-

623.44457

228.7

[M]+

602.46935

239.0

[M]-

602.47045

239.0

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

1-methoxy-1'-hydroxy-1,2,1',2',7',8'-hexahydro-psi,psi-caroten-4-on

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe