6beta,7beta-dihydroxykaurenoic acid (C20H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1

InChIKey

MXCZWKLLVGCJTB-MFOCMZDKSA-N

Compound name

(1R,2R,3S,4S,5R,9S,10S,13R)-2,3-dihydroxy-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]+	335.221696	182.0
[M+Na]+	357.203638	187.1
[M-H]-	333.207144	181.7
[M+NH4]+	352.248243	204.6
[M+K]+	373.177578	181.1
[M+H-H2O]+	317.211680	178.0
[M+HCOO]-	379.212621	186.1
[M+CH3COO]-	393.228271	207.3
[M+Na-2H]-	355.189086	181.6
[M]+	334.21387142	174.7
[M]-	334.21496858	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

182.0

[M+Na]+

357.203638

187.1

[M-H]-

333.207144

181.7

[M+NH4]+

352.248243

204.6

[M+K]+

373.177578

181.1

[M+H-H2O]+

317.211680

178.0

[M+HCOO]-

379.212621

186.1

[M+CH3COO]-

393.228271

207.3

[M+Na-2H]-

355.189086

181.6

[M]+

334.21387142

174.7

[M]-

334.21496858

174.7

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

6beta,7beta-dihydroxykaurenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe