PubChemLite - Diacetyl-15-cyanopuupehenol (C26H33NO5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C2C(=C1)[C@H]([C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(O2)C)(C)C)C)C#N)OC(=O)C

InChI

InChI=1S/C26H33NO5/c1-15(28)30-20-12-17-18(14-27)23-25(5)10-7-9-24(3,4)22(25)8-11-26(23,6)32-19(17)13-21(20)31-16(2)29/h12-13,18,22-23H,7-11H2,1-6H3/t18-,22+,23-,25+,26+/m1/s1

InChIKey

XEELZVKBHNQGEA-MJEPVUKQSA-N

Compound name

[(4aS,6aS,12S,12aR,12bS)-9-acetyloxy-12-cyano-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] 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]+	440.24315	203.0
[M+Na]+	462.22509	213.7
[M-H]-	438.22859	207.7
[M+NH4]+	457.26969	218.8
[M+K]+	478.19903	205.3
[M+H-H2O]+	422.23313	190.2
[M+HCOO]-	484.23407	208.5
[M+CH3COO]-	498.24972	240.8
[M+Na-2H]-	460.21054	204.2
[M]+	439.23532	199.9
[M]-	439.23642	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.24315

203.0

[M+Na]+

462.22509

213.7

[M-H]-

438.22859

207.7

[M+NH4]+

457.26969

218.8

[M+K]+

478.19903

205.3

[M+H-H2O]+

422.23313

190.2

[M+HCOO]-

484.23407

208.5

[M+CH3COO]-

498.24972

240.8

[M+Na-2H]-

460.21054

204.2

[M]+

439.23532

199.9

[M]-

439.23642

199.9

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

Diacetyl-15-cyanopuupehenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe