PubChemLite - 13-acetylphorbol (C22H30O7)

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)CO)O)C)O)OC(=O)C)O

InChI

InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1

InChIKey

SDSVJYOOAPRSDA-RPCQODIISA-N

Compound name

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 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]+	407.20644	180.7
[M+Na]+	429.18838	188.3
[M+NH4]+	424.23298	190.8
[M+K]+	445.16232	183.5
[M-H]-	405.19188	185.9
[M+Na-2H]-	427.17383	185.7
[M]+	406.19861	184.7
[M]-	406.19971	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.20644

180.7

[M+Na]+

429.18838

188.3

[M+NH4]+

424.23298

190.8

[M+K]+

445.16232

183.5

[M-H]-

405.19188

185.9

[M+Na-2H]-

427.17383

185.7

[M]+

406.19861

184.7

[M]-

406.19971

184.7

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

13-acetylphorbol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe