PubChemLite - 4alpha-deoxy-phorbol-13-acetate (C22H30O6)

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@@H]4CC(=C3)CO)C)O)OC(=O)C)O

InChI

InChI=1S/C22H30O6/c1-10-6-15-14(17(10)25)7-13(9-23)8-16-18-20(4,5)22(18,28-12(3)24)19(26)11(2)21(15,16)27/h6,8,11,14-16,18-19,23,26-27H,7,9H2,1-5H3/t11-,14-,15-,16+,18-,19-,21+,22-/m1/s1

InChIKey

WZYGIALDVOKLLL-CHCCALAZSA-N

Compound name

[(1R,2R,6R,10S,11R,13S,14R,15R)-1,14-dihydroxy-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]+	391.21150	183.6
[M+Na]+	413.19344	192.7
[M-H]-	389.19694	187.8
[M+NH4]+	408.23804	198.7
[M+K]+	429.16738	190.7
[M+H-H2O]+	373.20148	183.0
[M+HCOO]-	435.20242	191.5
[M+CH3COO]-	449.21807	221.3
[M+Na-2H]-	411.17889	184.2
[M]+	390.20367	187.2
[M]-	390.20477	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.21150

183.6

[M+Na]+

413.19344

192.7

[M-H]-

389.19694

187.8

[M+NH4]+

408.23804

198.7

[M+K]+

429.16738

190.7

[M+H-H2O]+

373.20148

183.0

[M+HCOO]-

435.20242

191.5

[M+CH3COO]-

449.21807

221.3

[M+Na-2H]-

411.17889

184.2

[M]+

390.20367

187.2

[M]-

390.20477

187.2

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

4alpha-deoxy-phorbol-13-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe