PubChemLite - Methyl (8xi,12alpha,13beta,14alpha)-8,14:12,13-diepoxyabietan-18-oate (C21H32O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12[C@@H](O1)C[C@@H]3[C@]4(CCC[C@@]([C@@H]4CCC35[C@H]2O5)(C)C(=O)OC)C

InChI

InChI=1S/C21H32O4/c1-12(2)21-15(24-21)11-14-18(3)8-6-9-19(4,17(22)23-5)13(18)7-10-20(14)16(21)25-20/h12-16H,6-11H2,1-5H3/t13-,14-,15+,16-,18+,19-,20?,21+/m1/s1

InChIKey

WNZDGJFVLRXZST-ZHBOMRIRSA-N

Compound name

methyl (4R,5R,9S,10R,12S,14S,15R)-5,9-dimethyl-14-propan-2-yl-13,16-dioxapentacyclo[8.6.0.01,15.04,9.012,14]hexadecane-5-carboxylate

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	191.2
[M+Na]+	371.21929	196.6
[M-H]-	347.22279	197.8
[M+NH4]+	366.26389	200.7
[M+K]+	387.19323	201.6
[M+H-H2O]+	331.22733	186.6
[M+HCOO]-	393.22827	192.2
[M+CH3COO]-	407.24392	197.6
[M+Na-2H]-	369.20474	193.5
[M]+	348.22952	197.2
[M]-	348.23062	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.23735

191.2

[M+Na]+

371.21929

196.6

[M-H]-

347.22279

197.8

[M+NH4]+

366.26389

200.7

[M+K]+

387.19323

201.6

[M+H-H2O]+

331.22733

186.6

[M+HCOO]-

393.22827

192.2

[M+CH3COO]-

407.24392

197.6

[M+Na-2H]-

369.20474

193.5

[M]+

348.22952

197.2

[M]-

348.23062

197.2

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

Methyl (8xi,12alpha,13beta,14alpha)-8,14:12,13-diepoxyabietan-18-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe