PubChemLite - Phorbol 13,20-diacetate (C24H32O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)O

InChI

InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)27)9-15(10-31-13(3)25)8-16-18-21(5,6)24(18,32-14(4)26)20(28)12(2)23(16,17)30/h7-8,12,16-18,20,28-30H,9-10H2,1-6H3/t12-,16+,17-,18-,20-,22-,23-,24-/m1/s1

InChIKey

VCQRVYCLJARKLE-XQOWHXTBSA-N

Compound name

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate

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]+	449.21700	194.1
[M+Na]+	471.19894	202.7
[M-H]-	447.20244	198.0
[M+NH4]+	466.24354	208.5
[M+K]+	487.17288	202.3
[M+H-H2O]+	431.20698	194.6
[M+HCOO]-	493.20792	200.2
[M+CH3COO]-	507.22357	230.1
[M+Na-2H]-	469.18439	195.2
[M]+	448.20917	200.6
[M]-	448.21027	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.21700

194.1

[M+Na]+

471.19894

202.7

[M-H]-

447.20244

198.0

[M+NH4]+

466.24354

208.5

[M+K]+

487.17288

202.3

[M+H-H2O]+

431.20698

194.6

[M+HCOO]-

493.20792

200.2

[M+CH3COO]-

507.22357

230.1

[M+Na-2H]-

469.18439

195.2

[M]+

448.20917

200.6

[M]-

448.21027

200.6

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

Phorbol 13,20-diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe