PubChemLite - Phorbol-12,13-dibenzoate (C34H36O8)

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)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

InChI

InChI=1S/C34H36O8/c1-19-15-25-32(39,27(19)36)17-21(18-35)16-24-26-31(3,4)34(26,42-30(38)23-13-9-6-10-14-23)28(20(2)33(24,25)40)41-29(37)22-11-7-5-8-12-22/h5-16,20,24-26,28,35,39-40H,17-18H2,1-4H3/t20-,24+,25-,26-,28-,32-,33-,34-/m1/s1

InChIKey

FQHYQCXMFZHLAE-PNEATKGUSA-N

Compound name

[(1S,2S,6R,10S,11R,13S,14R,15R)-13-benzoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate

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]+	573.24828	225.9
[M+Na]+	595.23022	236.0
[M+NH4]+	590.27482	235.6
[M+K]+	611.20416	228.2
[M-H]-	571.23372	235.2
[M+Na-2H]-	593.21567	233.8
[M]+	572.24045	231.6
[M]-	572.24155	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.24828

225.9

[M+Na]+

595.23022

236.0

[M+NH4]+

590.27482

235.6

[M+K]+

611.20416

228.2

[M-H]-

571.23372

235.2

[M+Na-2H]-

593.21567

233.8

[M]+

572.24045

231.6

[M]-

572.24155

231.6

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

Phorbol-12,13-dibenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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