(5r,7r,9r,15s)-7-hydroxy-9,15-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=C)C2CCC3C1(C2)CCC4[C@]3(C[C@@H](C[C@H]4C(=O)O)O)C

InChI

InChI=1S/C20H30O3/c1-11-12(2)20-7-6-16-15(18(22)23)8-14(21)10-19(16,3)17(20)5-4-13(11)9-20/h12-17,21H,1,4-10H2,2-3H3,(H,22,23)/t12-,13?,14+,15+,16?,17?,19+,20?/m0/s1

InChIKey

DKWHHGKUVUGDBR-LREIXEELSA-N

Compound name

(5R,7R,9R,15S)-7-hydroxy-9,15-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]+	319.226756	179.0
[M+Na]+	341.208698	183.4
[M-H]-	317.212204	179.8
[M+NH4]+	336.253303	201.0
[M+K]+	357.182638	177.4
[M+H-H2O]+	301.216740	174.3
[M+HCOO]-	363.217681	184.6
[M+CH3COO]-	377.233331	207.4
[M+Na-2H]-	339.194146	177.3
[M]+	318.21893142	171.2
[M]-	318.22002858	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.226756

179.0

[M+Na]+

341.208698

183.4

[M-H]-

317.212204

179.8

[M+NH4]+

336.253303

201.0

[M+K]+

357.182638

177.4

[M+H-H2O]+

301.216740

174.3

[M+HCOO]-

363.217681

184.6

[M+CH3COO]-

377.233331

207.4

[M+Na-2H]-

339.194146

177.3

[M]+

318.21893142

171.2

[M]-

318.22002858

171.2

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

(5r,7r,9r,15s)-7-hydroxy-9,15-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe