PubChemLite - 12-deoxyphorbolphenylacetate (C28H34O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]2(C(C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)CC5=CC=CC=C5

InChI

InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3/t17-,20+,21-,23?,26-,27+,28-/m1/s1

InChIKey

JAMGGIDPOXFRAM-RFYIAXDNSA-N

Compound name

[(1R,2S,6R,10S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate

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]+	467.24281	200.5
[M+Na]+	489.22475	210.0
[M+NH4]+	484.26935	211.5
[M+K]+	505.19869	202.5
[M-H]-	465.22825	208.6
[M+Na-2H]-	487.21020	207.9
[M]+	466.23498	205.8
[M]-	466.23608	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24281

200.5

[M+Na]+

489.22475

210.0

[M+NH4]+

484.26935

211.5

[M+K]+

505.19869

202.5

[M-H]-

465.22825

208.6

[M+Na-2H]-

487.21020

207.9

[M]+

466.23498

205.8

[M]-

466.23608

205.8

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

12-deoxyphorbolphenylacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe