11a-hydroxy-estr-4-ene-3,17-dione (C18H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@H]34)O

InChI

InChI=1S/C18H24O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h8,12-15,17,20H,2-7,9H2,1H3/t12-,13-,14-,15+,17+,18-/m0/s1

InChIKey

VDCOSJPGDDQNJH-JVSYPLCOSA-N

Compound name

(8S,9S,10R,11R,13S,14S)-11-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione

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]+	289.179826	168.0
[M+Na]+	311.161768	173.9
[M-H]-	287.165274	171.5
[M+NH4]+	306.206373	189.8
[M+K]+	327.135708	168.3
[M+H-H2O]+	271.169810	162.4
[M+HCOO]-	333.170751	178.4
[M+CH3COO]-	347.186401	177.7
[M+Na-2H]-	309.147216	168.1
[M]+	288.17200142	161.1
[M]-	288.17309858	161.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

289.179826

168.0

[M+Na]+

311.161768

173.9

[M-H]-

287.165274

171.5

[M+NH4]+

306.206373

189.8

[M+K]+

327.135708

168.3

[M+H-H2O]+

271.169810

162.4

[M+HCOO]-

333.170751

178.4

[M+CH3COO]-

347.186401

177.7

[M+Na-2H]-

309.147216

168.1

[M]+

288.17200142

161.1

[M]-

288.17309858

161.1

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

11a-hydroxy-estr-4-ene-3,17-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe