PubChemLite - Ingenol dibenzoate (C34H36O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@@]4(C1(C3=O)C=C([C@@H]4OC(=O)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6

InChI

InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33?,34-/m1/s1

InChIKey

GIMKEHNOTHXONN-QZYSDMGUSA-N

Compound name

[(4S,5R,6R,9S,10R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate

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]+	557.25338	224.4
[M+Na]+	579.23532	232.3
[M-H]-	555.23882	234.9
[M+NH4]+	574.27992	232.6
[M+K]+	595.20926	230.9
[M+H-H2O]+	539.24336	222.4
[M+HCOO]-	601.24430	232.1
[M+CH3COO]-	615.25995	230.0
[M+Na-2H]-	577.22077	222.2
[M]+	556.24555	227.1
[M]-	556.24665	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.25338

224.4

[M+Na]+

579.23532

232.3

[M-H]-

555.23882

234.9

[M+NH4]+

574.27992

232.6

[M+K]+

595.20926

230.9

[M+H-H2O]+

539.24336

222.4

[M+HCOO]-

601.24430

232.1

[M+CH3COO]-

615.25995

230.0

[M+Na-2H]-

577.22077

222.2

[M]+

556.24555

227.1

[M]-

556.24665

227.1

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

Ingenol dibenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe