PubChemLite - Schembl2834881 (C39H50O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(C(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(=O)C2(C)C)C)/C)/C

InChI

InChI=1S/C39H50O4/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(40)36(42)38(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)37(43)39(33,9)10/h11-24,34,36,40,42H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+

InChIKey

QETNDFHTWWPCMT-PONOSZKISA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclopent-3-ene-1,2-dione

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]+	583.37818	235.2
[M+Na]+	605.36012	238.7
[M-H]-	581.36362	237.3
[M+NH4]+	600.40472	244.4
[M+K]+	621.33406	228.1
[M+H-H2O]+	565.36816	232.1
[M+HCOO]-	627.36910	243.7
[M+CH3COO]-	641.38475	258.9
[M+Na-2H]-	603.34557	220.3
[M]+	582.37035	235.1
[M]-	582.37145	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.37818

235.2

[M+Na]+

605.36012

238.7

[M-H]-

581.36362

237.3

[M+NH4]+

600.40472

244.4

[M+K]+

621.33406

228.1

[M+H-H2O]+

565.36816

232.1

[M+HCOO]-

627.36910

243.7

[M+CH3COO]-

641.38475

258.9

[M+Na-2H]-

603.34557

220.3

[M]+

582.37035

235.1

[M]-

582.37145

235.1

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

Schembl2834881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe