PubChemLite - Schembl2838736 (C42H58O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H58O4/c1-31(20-15-22-33(3)23-17-25-35(5)27-29-39(43)42(9,10)46-12)18-13-14-19-32(2)21-16-24-34(4)26-28-37-36(6)40(44)38(45-11)30-41(37,7)8/h13-29,38-39,43H,30H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,31-18+,32-19+,33-22+,34-24+,35-25+

InChIKey

CZVUBKOBPXNKSG-OVZHCKCYSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-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]+	627.44081	241.9
[M+Na]+	649.42275	254.8
[M-H]-	625.42625	244.2
[M+NH4]+	644.46735	254.6
[M+K]+	665.39669	256.1
[M+H-H2O]+	609.43079	242.9
[M+HCOO]-	671.43173	249.9
[M+CH3COO]-	685.44738	267.9
[M+Na-2H]-	647.40820	232.8
[M]+	626.43298	241.5
[M]-	626.43408	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.44081

241.9

[M+Na]+

649.42275

254.8

[M-H]-

625.42625

244.2

[M+NH4]+

644.46735

254.6

[M+K]+

665.39669

256.1

[M+H-H2O]+

609.43079

242.9

[M+HCOO]-

671.43173

249.9

[M+CH3COO]-

685.44738

267.9

[M+Na-2H]-

647.40820

232.8

[M]+

626.43298

241.5

[M]-

626.43408

241.5

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

Schembl2838736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe