PubChemLite - Ent-7alpha-hydroxykaur-16-en-19-oic acid (C20H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,16+,18+,19-,20+/m1/s1

InChIKey

KMLXVEXJZSTMBV-YDIYEOSVSA-N

Compound name

(1R,2S,4S,5R,9S,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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]+	319.22676	179.5
[M+Na]+	341.20870	184.2
[M-H]-	317.21220	180.3
[M+NH4]+	336.25330	203.2
[M+K]+	357.18264	178.2
[M+H-H2O]+	301.21674	174.6
[M+HCOO]-	363.21768	185.1
[M+CH3COO]-	377.23333	187.5
[M+Na-2H]-	339.19415	179.4
[M]+	318.21893	171.8
[M]-	318.22003	171.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

179.5

[M+Na]+

341.20870

184.2

[M-H]-

317.21220

180.3

[M+NH4]+

336.25330

203.2

[M+K]+

357.18264

178.2

[M+H-H2O]+

301.21674

174.6

[M+HCOO]-

363.21768

185.1

[M+CH3COO]-

377.23333

187.5

[M+Na-2H]-

339.19415

179.4

[M]+

318.21893

171.8

[M]-

318.22003

171.8

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

Ent-7alpha-hydroxykaur-16-en-19-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe