PubChemLite - 12-o-tigloylphorbol-13-(2-methylbutyrate) (C30H42O8)

Structural Information

Molecular Formula

SMILES

CCC(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(=C\C)/C

InChI

InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1

InChIKey

AKFIXMYXISUTAF-XGISRZLOSA-N

Compound name

[(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate

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]+	531.29524	211.5
[M+Na]+	553.27718	217.5
[M-H]-	529.28068	214.3
[M+NH4]+	548.32178	222.8
[M+K]+	569.25112	217.3
[M+H-H2O]+	513.28522	212.7
[M+HCOO]-	575.28616	214.4
[M+CH3COO]-	589.30181	245.7
[M+Na-2H]-	551.26263	208.8
[M]+	530.28741	218.1
[M]-	530.28851	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.29524

211.5

[M+Na]+

553.27718

217.5

[M-H]-

529.28068

214.3

[M+NH4]+

548.32178

222.8

[M+K]+

569.25112

217.3

[M+H-H2O]+

513.28522

212.7

[M+HCOO]-

575.28616

214.4

[M+CH3COO]-

589.30181

245.7

[M+Na-2H]-

551.26263

208.8

[M]+

530.28741

218.1

[M]-

530.28851

218.1

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

12-o-tigloylphorbol-13-(2-methylbutyrate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe