CID 71310958

Dtxsid40746415

Structural Information

Molecular Formula
C19H28O5S
SMILES
[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])OS(=O)(=O)O)([2H])[2H])([C@H]3C[C@H](C4[C@H]([C@@H]3C1)CCC4=O)C)C
InChI
InChI=1S/C19H28O5S/c1-11-9-16-14(15-5-6-17(20)18(11)15)4-3-12-10-13(24-25(21,22)23)7-8-19(12,16)2/h3,11,13-16,18H,4-10H2,1-2H3,(H,21,22,23)/t11-,13+,14+,15+,16+,18?,19+/m1/s1/i3D,7D2,10D2,13D
InChIKey
BWAOHTFYZJNFCD-DOHGBRIVSA-N
Compound name
[(3S,8S,9S,10R,12R,14S)-2,2,3,4,4,6-hexadeuterio-10,12-dimethyl-17-oxo-1,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2034 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21068 185.4
[M+Na]+ 397.19262 193.5
[M-H]- 373.19612 188.0
[M+NH4]+ 392.23722 209.7
[M+K]+ 413.16656 189.0
[M+H-H2O]+ 357.20066 180.6
[M+HCOO]- 419.20160 190.3
[M+CH3COO]- 433.21725 216.2
[M+Na-2H]- 395.17807 190.5
[M]+ 374.20285 188.4
[M]- 374.20395 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.