PubChemLite - Schembl2833816 (C40H50O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C(=CC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H50O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-25,36,41-42H,26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

InChIKey

RXXKAJLYZUKPQH-QISQUURKSA-N

Compound name

6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-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]+	595.37818	236.6
[M+Na]+	617.36012	239.8
[M-H]-	593.36362	238.2
[M+NH4]+	612.40472	243.4
[M+K]+	633.33406	229.5
[M+H-H2O]+	577.36816	231.7
[M+HCOO]-	639.36910	244.0
[M+CH3COO]-	653.38475	262.3
[M+Na-2H]-	615.34557	223.0
[M]+	594.37035	236.2
[M]-	594.37145	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.37818

236.6

[M+Na]+

617.36012

239.8

[M-H]-

593.36362

238.2

[M+NH4]+

612.40472

243.4

[M+K]+

633.33406

229.5

[M+H-H2O]+

577.36816

231.7

[M+HCOO]-

639.36910

244.0

[M+CH3COO]-

653.38475

262.3

[M+Na-2H]-

615.34557

223.0

[M]+

594.37035

236.2

[M]-

594.37145

236.2

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

Schembl2833816

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe