CID 127676

Estrone 3-o-sulfamate

Structural Information

Molecular Formula
C18H23NO4S
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

compound 2d structure
1
Annotation Hits

101
References

895
Patents

349.13477 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14205 177.4
[M+Na]+ 372.12399 185.7
[M+NH4]+ 367.16859 187.0
[M+K]+ 388.09793 178.2
[M-H]- 348.12749 178.8
[M+Na-2H]- 370.10944 179.7
[M]+ 349.13422 179.4
[M]- 349.13532 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe