PubChemLite - Ent-15-oxo-kaur-16-en-19-oic acid methyl ester (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)(C)C(=O)OC

InChI

InChI=1S/C21H30O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h14-16H,1,5-12H2,2-4H3/t14-,15+,16+,19-,20-,21-/m1/s1

InChIKey

VGIYQTCUAQAPCL-KLSAVCNVSA-N

Compound name

methyl (1R,4S,5R,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]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]+	331.22676	180.8
[M+Na]+	353.20870	186.1
[M-H]-	329.21220	184.1
[M+NH4]+	348.25330	205.3
[M+K]+	369.18264	180.8
[M+H-H2O]+	313.21674	174.8
[M+HCOO]-	375.21768	189.2
[M+CH3COO]-	389.23333	212.0
[M+Na-2H]-	351.19415	180.9
[M]+	330.21893	176.0
[M]-	330.22003	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

180.8

[M+Na]+

353.20870

186.1

[M-H]-

329.21220

184.1

[M+NH4]+

348.25330

205.3

[M+K]+

369.18264

180.8

[M+H-H2O]+

313.21674

174.8

[M+HCOO]-

375.21768

189.2

[M+CH3COO]-

389.23333

212.0

[M+Na-2H]-

351.19415

180.9

[M]+

330.21893

176.0

[M]-

330.22003

176.0

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

Ent-15-oxo-kaur-16-en-19-oic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe