5beta-pregnane (C21H36)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C

InChI

InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1

InChIKey

JWMFYGXQPXQEEM-NUNROCCHSA-N

Compound name

(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

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]+	289.288976	177.6
[M+Na]+	311.270918	180.5
[M-H]-	287.274424	180.9
[M+NH4]+	306.315523	201.6
[M+K]+	327.244858	174.3
[M+H-H2O]+	271.278960	170.1
[M+HCOO]-	333.279901	186.0
[M+CH3COO]-	347.295551	185.8
[M+Na-2H]-	309.256366	176.3
[M]+	288.28115142	168.0
[M]-	288.28224858	168.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

289.288976

177.6

[M+Na]+

311.270918

180.5

[M-H]-

287.274424

180.9

[M+NH4]+

306.315523

201.6

[M+K]+

327.244858

174.3

[M+H-H2O]+

271.278960

170.1

[M+HCOO]-

333.279901

186.0

[M+CH3COO]-

347.295551

185.8

[M+Na-2H]-

309.256366

176.3

[M]+

288.28115142

168.0

[M]-

288.28224858

168.0

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

5beta-pregnane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe