148672-09-7 (C18H23NO4S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)N

InChI

InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1

InChIKey

RVKFQAJIXCZXQY-CBZIJGRNSA-N

Compound name

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate

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]+	350.14205	177.9
[M+Na]+	372.12399	184.6
[M-H]-	348.12749	182.2
[M+NH4]+	367.16859	197.7
[M+K]+	388.09793	180.2
[M+H-H2O]+	332.13203	173.1
[M+HCOO]-	394.13297	187.2
[M+CH3COO]-	408.14862	212.0
[M+Na-2H]-	370.10944	181.5
[M]+	349.13422	177.4
[M]-	349.13532	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.14205

177.9

[M+Na]+

372.12399

184.6

[M-H]-

348.12749

182.2

[M+NH4]+

367.16859

197.7

[M+K]+

388.09793

180.2

[M+H-H2O]+

332.13203

173.1

[M+HCOO]-

394.13297

187.2

[M+CH3COO]-

408.14862

212.0

[M+Na-2H]-

370.10944

181.5

[M]+

349.13422

177.4

[M]-

349.13532

177.4

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

148672-09-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe