PubChemLite - Cyanthiwigin d (C20H32O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O2/c1-12(2)14-10-16(21)20(5)17(22)11-19(4)9-8-13(3)6-7-15(19)18(14)20/h8,10,12,15-18,21-22H,6-7,9,11H2,1-5H3/t15-,16+,17+,18-,19-,20+/m1/s1

InChIKey

CVOCSQYDXAWTQO-YRIPFXIYSA-N

Compound name

(3S,3aR,4S,5aR,10aR,10bS)-3a,5a,8-trimethyl-1-propan-2-yl-3,4,5,6,9,10,10a,10b-octahydrocyclohepta[e]indene-3,4-diol

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]+	305.24751	173.4
[M+Na]+	327.22945	178.9
[M-H]-	303.23295	177.1
[M+NH4]+	322.27405	194.4
[M+K]+	343.20339	176.4
[M+H-H2O]+	287.23749	170.1
[M+HCOO]-	349.23843	184.8
[M+CH3COO]-	363.25408	206.2
[M+Na-2H]-	325.21490	172.4
[M]+	304.23968	167.8
[M]-	304.24078	167.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.24751

173.4

[M+Na]+

327.22945

178.9

[M-H]-

303.23295

177.1

[M+NH4]+

322.27405

194.4

[M+K]+

343.20339

176.4

[M+H-H2O]+

287.23749

170.1

[M+HCOO]-

349.23843

184.8

[M+CH3COO]-

363.25408

206.2

[M+Na-2H]-

325.21490

172.4

[M]+

304.23968

167.8

[M]-

304.24078

167.8

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

Cyanthiwigin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe