PubChemLite - Phorbol triacetate (C26H34O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](C2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C26H34O9/c1-12-8-19-24(31,21(12)30)10-17(11-33-14(3)27)9-18-20-23(6,7)26(20,35-16(5)29)22(34-15(4)28)13(2)25(18,19)32/h8-9,13,18-20,22,31-32H,10-11H2,1-7H3/t13-,18+,19-,20-,22-,24-,25-,26?/m1/s1

InChIKey

LASMKIAVFGUYEG-SNMHUSDHSA-N

Compound name

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

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]+	491.22756	201.9
[M+Na]+	513.20950	209.7
[M-H]-	489.21300	206.5
[M+NH4]+	508.25410	215.1
[M+K]+	529.18344	210.6
[M+H-H2O]+	473.21754	202.6
[M+HCOO]-	535.21848	208.1
[M+CH3COO]-	549.23413	238.6
[M+Na-2H]-	511.19495	202.1
[M]+	490.21973	210.6
[M]-	490.22083	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22756

201.9

[M+Na]+

513.20950

209.7

[M-H]-

489.21300

206.5

[M+NH4]+

508.25410

215.1

[M+K]+

529.18344

210.6

[M+H-H2O]+

473.21754

202.6

[M+HCOO]-

535.21848

208.1

[M+CH3COO]-

549.23413

238.6

[M+Na-2H]-

511.19495

202.1

[M]+

490.21973

210.6

[M]-

490.22083

210.6

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

Phorbol triacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe