PubChemLite - 12-o-acetylphorbol-13-tigliate (C27H36O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)C

InChI

InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3/b13-8-/t15-,18?,19?,20?,22-,25-,26-,27-/m1/s1

InChIKey

XKHUBMMYSWHMHN-ZMIJIPAXSA-N

Compound name

[(1S,6R,13S,14R,15R)-14-acetyloxy-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] (Z)-2-methylbut-2-enoate

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]+	489.24831	202.7
[M+Na]+	511.23025	210.1
[M-H]-	487.23375	206.0
[M+NH4]+	506.27485	215.5
[M+K]+	527.20419	209.6
[M+H-H2O]+	471.23829	203.6
[M+HCOO]-	533.23923	207.3
[M+CH3COO]-	547.25488	237.4
[M+Na-2H]-	509.21570	201.8
[M]+	488.24048	208.9
[M]-	488.24158	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.24831

202.7

[M+Na]+

511.23025

210.1

[M-H]-

487.23375

206.0

[M+NH4]+

506.27485

215.5

[M+K]+

527.20419

209.6

[M+H-H2O]+

471.23829

203.6

[M+HCOO]-

533.23923

207.3

[M+CH3COO]-

547.25488

237.4

[M+Na-2H]-

509.21570

201.8

[M]+

488.24048

208.9

[M]-

488.24158

208.9

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

12-o-acetylphorbol-13-tigliate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe