Cyanthiwigin u (C20H30O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=O)[C@@]2([C@H]1[C@H]3CC[C@](C=C[C@@]3(CC2)C)(C)O)C

InChI

InChI=1S/C20H30O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15,17,22H,6-7,9,11H2,1-5H3/t15-,17-,18-,19+,20-/m1/s1

InChIKey

XIHVWXFBGJURKU-RACLHMPKSA-N

Compound name

(3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-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]+	303.231856	171.4
[M+Na]+	325.213798	177.8
[M-H]-	301.217304	176.4
[M+NH4]+	320.258403	194.5
[M+K]+	341.187738	174.7
[M+H-H2O]+	285.221840	167.7
[M+HCOO]-	347.222781	184.3
[M+CH3COO]-	361.238431	206.3
[M+Na-2H]-	323.199246	172.4
[M]+	302.22403142	166.8
[M]-	302.22512858	166.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.231856

171.4

[M+Na]+

325.213798

177.8

[M-H]-

301.217304

176.4

[M+NH4]+

320.258403

194.5

[M+K]+

341.187738

174.7

[M+H-H2O]+

285.221840

167.7

[M+HCOO]-

347.222781

184.3

[M+CH3COO]-

361.238431

206.3

[M+Na-2H]-

323.199246

172.4

[M]+

302.22403142

166.8

[M]-

302.22512858

166.8

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

Cyanthiwigin u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe