PubChemLite - 571-20-0 (C19H32O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

CBMYJHIOYJEBSB-YSZCXEEOSA-N

Compound name

(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-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]+	293.24751	175.1
[M+Na]+	315.22945	179.0
[M-H]-	291.23295	176.5
[M+NH4]+	310.27405	197.9
[M+K]+	331.20339	172.9
[M+H-H2O]+	275.23749	169.4
[M+HCOO]-	337.23843	181.6
[M+CH3COO]-	351.25408	183.1
[M+Na-2H]-	313.21490	174.5
[M]+	292.23968	165.1
[M]-	292.24078	165.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.24751

175.1

[M+Na]+

315.22945

179.0

[M-H]-

291.23295

176.5

[M+NH4]+

310.27405

197.9

[M+K]+

331.20339

172.9

[M+H-H2O]+

275.23749

169.4

[M+HCOO]-

337.23843

181.6

[M+CH3COO]-

351.25408

183.1

[M+Na-2H]-

313.21490

174.5

[M]+

292.23968

165.1

[M]-

292.24078

165.1

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

571-20-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe