PubChemLite - 12-o-decanoylphorbol-13-(2-methylbutyrate) (C35H54O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(C(C=C(C[C@]3(C2C=C(C3=O)C)O)CO)C4[C@@]1(C4(C)C)OC(=O)C(C)CC)O)C

InChI

InChI=1S/C35H54O8/c1-8-10-11-12-13-14-15-16-27(37)42-30-23(5)34(41)25(28-32(6,7)35(28,30)43-31(39)21(3)9-2)18-24(20-36)19-33(40)26(34)17-22(4)29(33)38/h17-18,21,23,25-26,28,30,36,40-41H,8-16,19-20H2,1-7H3/t21?,23-,25?,26?,28?,30-,33-,34-,35-/m1/s1

InChIKey

MJYTZOPOHSKFOT-ZAJMFEHASA-N

Compound name

[(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylbutanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

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]+	603.38918	232.1
[M+Na]+	625.37112	235.8
[M-H]-	601.37462	233.7
[M+NH4]+	620.41572	240.6
[M+K]+	641.34506	234.9
[M+H-H2O]+	585.37916	232.0
[M+HCOO]-	647.38010	234.0
[M+CH3COO]-	661.39575	258.1
[M+Na-2H]-	623.35657	228.0
[M]+	602.38135	241.0
[M]-	602.38245	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.38918

232.1

[M+Na]+

625.37112

235.8

[M-H]-

601.37462

233.7

[M+NH4]+

620.41572

240.6

[M+K]+

641.34506

234.9

[M+H-H2O]+

585.37916

232.0

[M+HCOO]-

647.38010

234.0

[M+CH3COO]-

661.39575

258.1

[M+Na-2H]-

623.35657

228.0

[M]+

602.38135

241.0

[M]-

602.38245

241.0

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

12-o-decanoylphorbol-13-(2-methylbutyrate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe