56050-05-6 (C18H22O5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)[C@@H]1CC[C@H]2O

InChI

InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3-5,10,14,16-17,19H,2,6-9H2,1H3,(H,20,21,22)/t14-,16+,17-,18+/m1/s1

InChIKey

IVPYDRYLQPJSBW-SPUZQDLCSA-N

Compound name

[(9S,13S,14S,17R)-17-hydroxy-13-methyl-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

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]+	351.126076	178.2
[M+Na]+	373.108018	185.4
[M-H]-	349.111524	180.9
[M+NH4]+	368.152623	197.3
[M+K]+	389.081958	180.9
[M+H-H2O]+	333.116060	174.1
[M+HCOO]-	395.117001	185.7
[M+CH3COO]-	409.132651	205.5
[M+Na-2H]-	371.093466	182.5
[M]+	350.11825142	179.4
[M]-	350.11934858	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.126076

178.2

[M+Na]+

373.108018

185.4

[M-H]-

349.111524

180.9

[M+NH4]+

368.152623

197.3

[M+K]+

389.081958

180.9

[M+H-H2O]+

333.116060

174.1

[M+HCOO]-

395.117001

185.7

[M+CH3COO]-

409.132651

205.5

[M+Na-2H]-

371.093466

182.5

[M]+

350.11825142

179.4

[M]-

350.11934858

179.4

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

56050-05-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe