CID 3087531

(11-beta)-((11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)thio)acetic acid sodium salt

Structural Information

Molecular Formula
C23H32O6S
SMILES
C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@]4(C(=O)CSCC(=O)O)O)C)O
InChI
InChI=1S/C23H32O6S/c1-21-7-5-14(24)9-13(21)3-4-15-16-6-8-23(29,18(26)11-30-12-19(27)28)22(16,2)10-17(25)20(15)21/h9,15-17,20,25,29H,3-8,10-12H2,1-2H3,(H,27,28)/t15?,16?,17-,20?,21-,22-,23-/m0/s1
InChIKey
BISACJKFFWCVNW-FDRXFCKMSA-N
Compound name
2-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.19196 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19924 199.6
[M+Na]+ 459.18118 203.7
[M+NH4]+ 454.22578 209.3
[M+K]+ 475.15512 194.6
[M-H]- 435.18468 197.7
[M+Na-2H]- 457.16663 200.0
[M]+ 436.19141 200.0
[M]- 436.19251 200.0
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.