PubChemLite - 15-alpha-cyanopuupehenol (C22H29NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2[C@@H](C4=CC(=C(C=C4O3)O)O)C#N)C)(C)C

InChI

InChI=1S/C22H29NO3/c1-20(2)7-5-8-21(3)18(20)6-9-22(4)19(21)14(12-23)13-10-15(24)16(25)11-17(13)26-22/h10-11,14,18-19,24-25H,5-9H2,1-4H3/t14-,18+,19-,21+,22+/m1/s1

InChIKey

UMZGPRHGCSRZHW-ZCQPYHSOSA-N

Compound name

(4aS,6aS,12S,12aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-12-carbonitrile

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]+	356.22203	185.8
[M+Na]+	378.20397	198.0
[M-H]-	354.20747	189.2
[M+NH4]+	373.24857	204.0
[M+K]+	394.17791	187.4
[M+H-H2O]+	338.21201	173.7
[M+HCOO]-	400.21295	191.3
[M+CH3COO]-	414.22860	193.9
[M+Na-2H]-	376.18942	189.4
[M]+	355.21420	178.4
[M]-	355.21530	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.22203

185.8

[M+Na]+

378.20397

198.0

[M-H]-

354.20747

189.2

[M+NH4]+

373.24857

204.0

[M+K]+

394.17791

187.4

[M+H-H2O]+

338.21201

173.7

[M+HCOO]-

400.21295

191.3

[M+CH3COO]-

414.22860

193.9

[M+Na-2H]-

376.18942

189.4

[M]+

355.21420

178.4

[M]-

355.21530

178.4

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

15-alpha-cyanopuupehenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe