PubChemLite - Schembl2841121 (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(CC(=O)CC1(C)C)(O)C)/C)/C)/C=C/C=C(/C=C/C2C(CC(=O)CC2(C)C)(O)C)\C

InChI

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)27-39(35,9)43)15-11-12-16-30(2)18-14-20-32(4)22-24-36-38(7,8)26-34(42)28-40(36,10)44/h11-24,35-36,43-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

UQPJAOBKQRHNHL-DKLMTRRASA-N

Compound name

3-hydroxy-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(2-hydroxy-2,6,6-trimethyl-4-oxocyclohexyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohexan-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]+	601.42513	232.5
[M+Na]+	623.40707	233.5
[M-H]-	599.41057	232.7
[M+NH4]+	618.45167	242.5
[M+K]+	639.38101	224.7
[M+H-H2O]+	583.41511	230.4
[M+HCOO]-	645.41605	235.8
[M+CH3COO]-	659.43170	259.6
[M+Na-2H]-	621.39252	221.4
[M]+	600.41730	228.4
[M]-	600.41840	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

232.5

[M+Na]+

623.40707

233.5

[M-H]-

599.41057

232.7

[M+NH4]+

618.45167

242.5

[M+K]+

639.38101

224.7

[M+H-H2O]+

583.41511

230.4

[M+HCOO]-

645.41605

235.8

[M+CH3COO]-

659.43170

259.6

[M+Na-2H]-

621.39252

221.4

[M]+

600.41730

228.4

[M]-

600.41840

228.4

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

Schembl2841121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe