PubChemLite - Phorbol (C20H28O6)

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)O)O

InChI

InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1

InChIKey

QGVLYPPODPLXMB-UBTYZVCOSA-N

Compound name

(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-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]+	365.19588	177.0
[M+Na]+	387.17782	187.1
[M-H]-	363.18132	179.4
[M+NH4]+	382.22242	193.6
[M+K]+	403.15176	184.4
[M+H-H2O]+	347.18586	177.3
[M+HCOO]-	409.18680	183.1
[M+CH3COO]-	423.20245	212.8
[M+Na-2H]-	385.16327	180.1
[M]+	364.18805	179.0
[M]-	364.18915	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.19588

177.0

[M+Na]+

387.17782

187.1

[M-H]-

363.18132

179.4

[M+NH4]+

382.22242

193.6

[M+K]+

403.15176

184.4

[M+H-H2O]+

347.18586

177.3

[M+HCOO]-

409.18680

183.1

[M+CH3COO]-

423.20245

212.8

[M+Na-2H]-

385.16327

180.1

[M]+

364.18805

179.0

[M]-

364.18915

179.0

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

Phorbol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe