PubChemLite - Brassicicene c (C21H32O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]\2CCC(/C2=C/[C@H]3[C@@H](C(=O)C(=C3CC1O)C(C)C)C)(COC)O

InChI

InChI=1S/C21H32O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18?,21?/m1/s1

InChIKey

JYZGDIADQSQUAG-POPLHLQASA-N

Compound name

(1E,3S,4S,10R,11S)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

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]+	349.23735	196.1
[M+Na]+	371.21929	201.0
[M-H]-	347.22279	197.5
[M+NH4]+	366.26389	205.1
[M+K]+	387.19323	199.5
[M+H-H2O]+	331.22733	193.0
[M+HCOO]-	393.22827	201.3
[M+CH3COO]-	407.24392	235.8
[M+Na-2H]-	369.20474	189.4
[M]+	348.22952	195.9
[M]-	348.23062	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

196.1

[M+Na]+

371.21929

201.0

[M-H]-

347.22279

197.5

[M+NH4]+

366.26389

205.1

[M+K]+

387.19323

199.5

[M+H-H2O]+

331.22733

193.0

[M+HCOO]-

393.22827

201.3

[M+CH3COO]-

407.24392

235.8

[M+Na-2H]-

369.20474

189.4

[M]+

348.22952

195.9

[M]-

348.23062

195.9

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

Brassicicene c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe