4.alpha.-hydroxy-19-nor-ent-kauran-17-oic acid (C19H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H30O3/c1-17-7-3-8-18(2,22)14(17)6-9-19-10-12(4-5-15(17)19)13(11-19)16(20)21/h12-15,22H,3-11H2,1-2H3,(H,20,21)/t12-,13-,14+,15+,17-,18-,19+/m1/s1

InChIKey

RLNDAGRLPOJRPI-NODUADNCSA-N

Compound name

(1S,4S,5R,9S,10R,13R,14R)-5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-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]+	307.226756	177.6
[M+Na]+	329.208698	181.6
[M-H]-	305.212204	178.2
[M+NH4]+	324.253303	201.6
[M+K]+	345.182638	176.2
[M+H-H2O]+	289.216740	172.3
[M+HCOO]-	351.217681	183.4
[M+CH3COO]-	365.233331	185.5
[M+Na-2H]-	327.194146	178.3
[M]+	306.21893142	169.9
[M]-	306.22002858	169.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.226756

177.6

[M+Na]+

329.208698

181.6

[M-H]-

305.212204

178.2

[M+NH4]+

324.253303

201.6

[M+K]+

345.182638

176.2

[M+H-H2O]+

289.216740

172.3

[M+HCOO]-

351.217681

183.4

[M+CH3COO]-

365.233331

185.5

[M+Na-2H]-

327.194146

178.3

[M]+

306.21893142

169.9

[M]-

306.22002858

169.9

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

4.alpha.-hydroxy-19-nor-ent-kauran-17-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe