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]+ 375.210676 185.4
[M+Na]+ 397.192618 193.5
[M-H]- 373.196124 188.0
[M+NH4]+ 392.237223 209.7
[M+K]+ 413.166558 189.0
[M+H-H2O]+ 357.200660 180.6
[M+HCOO]- 419.201601 190.3
[M+CH3COO]- 433.217251 216.2
[M+Na-2H]- 395.178066 190.5
[M]+ 374.20285142 188.4
[M]- 374.20394858 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.