38859-37-9 (C19H28O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C=C[C@H](C4)O)C

InChI

InChI=1S/C19H28O2/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/h7,9,12-16,20H,3-6,8,10-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1

InChIKey

DYMROBVXGSLPAY-HLUDHZFRSA-N

Compound name

(3S,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

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]+	289.216196	171.8
[M+Na]+	311.198138	177.4
[M-H]-	287.201644	175.1
[M+NH4]+	306.242743	195.5
[M+K]+	327.172078	171.4
[M+H-H2O]+	271.206180	165.7
[M+HCOO]-	333.207121	181.5
[M+CH3COO]-	347.222771	181.2
[M+Na-2H]-	309.183586	172.6
[M]+	288.20837142	164.3
[M]-	288.20946858	164.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

289.216196

171.8

[M+Na]+

311.198138

177.4

[M-H]-

287.201644

175.1

[M+NH4]+

306.242743

195.5

[M+K]+

327.172078

171.4

[M+H-H2O]+

271.206180

165.7

[M+HCOO]-

333.207121

181.5

[M+CH3COO]-

347.222771

181.2

[M+Na-2H]-

309.183586

172.6

[M]+

288.20837142

164.3

[M]-

288.20946858

164.3

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

38859-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe