PubChemLite - Anordiol (C22H30O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(C[C@](C4)(C#C)O)C

InChI

InChI=1S/C22H30O2/c1-5-21(23)13-15-7-8-16-17(19(15,3)14-21)9-11-20(4)18(16)10-12-22(20,24)6-2/h1-2,15-18,23-24H,7-14H2,3-4H3/t15-,16+,17-,18-,19-,20-,21+,22-/m0/s1

InChIKey

HUUUMTTWAPMBMU-ZBJWQKIUSA-N

Compound name

(2R,3aS,3bS,5aS,6R,8aS,8bR,10aS)-2,6-diethynyl-3a,5a-dimethyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]indene-2,6-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]+	327.23186	188.6
[M+Na]+	349.21380	203.6
[M-H]-	325.21730	191.6
[M+NH4]+	344.25840	207.4
[M+K]+	365.18774	183.8
[M+H-H2O]+	309.22184	177.4
[M+HCOO]-	371.22278	189.8
[M+CH3COO]-	385.23843	194.2
[M+Na-2H]-	347.19925	186.5
[M]+	326.22403	177.3
[M]-	326.22513	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.23186

188.6

[M+Na]+

349.21380

203.6

[M-H]-

325.21730

191.6

[M+NH4]+

344.25840

207.4

[M+K]+

365.18774

183.8

[M+H-H2O]+

309.22184

177.4

[M+HCOO]-

371.22278

189.8

[M+CH3COO]-

385.23843

194.2

[M+Na-2H]-

347.19925

186.5

[M]+

326.22403

177.3

[M]-

326.22513

177.3

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

Anordiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe