PubChemLite - Cyathin a3 (C20H30O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O

InChI

InChI=1S/C20H30O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-16,21-22H,5-8,10-11H2,1-4H3/t15-,16-,19-,20-/m1/s1

InChIKey

RGROGZCBGZBCAG-XNFNUYLZSA-N

Compound name

(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one

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	175.6
[M+Na]+	341.20870	181.1
[M-H]-	317.21220	179.2
[M+NH4]+	336.25330	195.8
[M+K]+	357.18264	178.9
[M+H-H2O]+	301.21674	172.2
[M+HCOO]-	363.21768	187.2
[M+CH3COO]-	377.23333	207.5
[M+Na-2H]-	339.19415	174.8
[M]+	318.21893	170.7
[M]-	318.22003	170.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

175.6

[M+Na]+

341.20870

181.1

[M-H]-

317.21220

179.2

[M+NH4]+

336.25330

195.8

[M+K]+

357.18264

178.9

[M+H-H2O]+

301.21674

172.2

[M+HCOO]-

363.21768

187.2

[M+CH3COO]-

377.23333

207.5

[M+Na-2H]-

339.19415

174.8

[M]+

318.21893

170.7

[M]-

318.22003

170.7

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

Cyathin a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe