PubChemLite - 12-deoxyphorbol 13-isobutyrate (C24H34O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[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)C(C)C

InChI

InChI=1S/C24H34O6/c1-12(2)20(27)30-23-9-14(4)24(29)16(18(23)21(23,5)6)8-15(11-25)10-22(28)17(24)7-13(3)19(22)26/h7-8,12,14,16-18,25,28-29H,9-11H2,1-6H3/t14-,16+,17-,18-,22-,23+,24-/m1/s1

InChIKey

QSTFRCUXCBXJAW-CYZOKXGXSA-N

Compound name

[(1R,2S,6R,10S,11R,13S,15R)-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] 2-methylpropanoate

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]+	419.24281	185.1
[M+Na]+	441.22475	192.5
[M+NH4]+	436.26935	195.5
[M+K]+	457.19869	187.2
[M-H]-	417.22825	190.7
[M+Na-2H]-	439.21020	190.3
[M]+	418.23498	189.3
[M]-	418.23608	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.24281

185.1

[M+Na]+

441.22475

192.5

[M+NH4]+

436.26935

195.5

[M+K]+

457.19869

187.2

[M-H]-

417.22825

190.7

[M+Na-2H]-

439.21020

190.3

[M]+

418.23498

189.3

[M]-

418.23608

189.3

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

12-deoxyphorbol 13-isobutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe