PubChemLite - Tintinnadiol (C21H32O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@]2([C@H](C[C@@H]([C@@H]2C(C)(C)O)O)C3=C1C=C(C(=C3)C)OC)C

InChI

InChI=1S/C21H32O3/c1-12-7-8-21(5)16(11-17(22)19(21)20(3,4)23)15-9-13(2)18(24-6)10-14(12)15/h9-10,12,16-17,19,22-23H,7-8,11H2,1-6H3/t12-,16+,17-,19+,21-/m0/s1

InChIKey

FZENUYZVBHVPLY-JPCXWIOISA-N

Compound name

(2S,3R,3aS,6S,10bS)-3-(2-hydroxypropan-2-yl)-8-methoxy-3a,6,9-trimethyl-2,3,4,5,6,10b-hexahydro-1H-benzo[e]azulen-2-ol

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]+	333.24242	180.3
[M+Na]+	355.22436	186.4
[M-H]-	331.22786	184.5
[M+NH4]+	350.26896	198.7
[M+K]+	371.19830	185.3
[M+H-H2O]+	315.23240	177.4
[M+HCOO]-	377.23334	192.4
[M+CH3COO]-	391.24899	211.7
[M+Na-2H]-	353.20981	180.4
[M]+	332.23459	178.1
[M]-	332.23569	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.24242

180.3

[M+Na]+

355.22436

186.4

[M-H]-

331.22786

184.5

[M+NH4]+

350.26896

198.7

[M+K]+

371.19830

185.3

[M+H-H2O]+

315.23240

177.4

[M+HCOO]-

377.23334

192.4

[M+CH3COO]-

391.24899

211.7

[M+Na-2H]-

353.20981

180.4

[M]+

332.23459

178.1

[M]-

332.23569

178.1

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

Tintinnadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe