PubChemLite - 15-.alpha.-methylpuupenenol (C22H32O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(OC4=CC(=C(C=C14)O)O)C)(C)C)C

InChI

InChI=1S/C22H32O3/c1-13-14-11-15(23)16(24)12-17(14)25-22(5)10-7-18-20(2,3)8-6-9-21(18,4)19(13)22/h11-13,18-19,23-24H,6-10H2,1-5H3/t13-,18+,19-,21+,22+/m1/s1

InChIKey

MZIHXQZYTWZTJM-YKWNSJEKSA-N

Compound name

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

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]+	345.24242	183.5
[M+Na]+	367.22436	191.1
[M-H]-	343.22786	187.0
[M+NH4]+	362.26896	203.8
[M+K]+	383.19830	187.0
[M+H-H2O]+	327.23240	176.3
[M+HCOO]-	389.23334	190.3
[M+CH3COO]-	403.24899	192.5
[M+Na-2H]-	365.20981	187.1
[M]+	344.23459	180.3
[M]-	344.23569	180.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.24242

183.5

[M+Na]+

367.22436

191.1

[M-H]-

343.22786

187.0

[M+NH4]+

362.26896

203.8

[M+K]+

383.19830

187.0

[M+H-H2O]+

327.23240

176.3

[M+HCOO]-

389.23334

190.3

[M+CH3COO]-

403.24899

192.5

[M+Na-2H]-

365.20981

187.1

[M]+

344.23459

180.3

[M]-

344.23569

180.3

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

15-.alpha.-methylpuupenenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe