PubChemLite - Phorbol 12,13-dibutyrate (C28H40O8)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C

InChI

InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1

InChIKey

BQJRUJTZSGYBEZ-YVQNUNKESA-N

Compound name

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

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]+	505.27958	203.6
[M+Na]+	527.26152	209.8
[M+NH4]+	522.30612	212.2
[M+K]+	543.23546	204.6
[M-H]-	503.26502	208.0
[M+Na-2H]-	525.24697	207.1
[M]+	504.27175	207.1
[M]-	504.27285	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.27958

203.6

[M+Na]+

527.26152

209.8

[M+NH4]+

522.30612

212.2

[M+K]+

543.23546

204.6

[M-H]-

503.26502

208.0

[M+Na-2H]-

525.24697

207.1

[M]+

504.27175

207.1

[M]-

504.27285

207.1

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

Phorbol 12,13-dibutyrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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