PubChemLite - Ingenol (C20H28O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1

InChIKey

VEBVPUXQAPLADL-POYOOMFHSA-N

Compound name

(1S,4S,5R,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

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]+	349.20094	174.1
[M+Na]+	371.18288	183.9
[M-H]-	347.18638	178.9
[M+NH4]+	366.22748	188.5
[M+K]+	387.15682	180.2
[M+H-H2O]+	331.19092	174.1
[M+HCOO]-	393.19186	181.6
[M+CH3COO]-	407.20751	182.4
[M+Na-2H]-	369.16833	175.6
[M]+	348.19311	174.4
[M]-	348.19421	174.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20094

174.1

[M+Na]+

371.18288

183.9

[M-H]-

347.18638

178.9

[M+NH4]+

366.22748

188.5

[M+K]+

387.15682

180.2

[M+H-H2O]+

331.19092

174.1

[M+HCOO]-

393.19186

181.6

[M+CH3COO]-

407.20751

182.4

[M+Na-2H]-

369.16833

175.6

[M]+

348.19311

174.4

[M]-

348.19421

174.4

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

Ingenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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