CID 3087529

Brn 5628381

Structural Information

Molecular Formula
C23H34O4S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CSCCO)O)C
InChI
InChI=1S/C23H34O4S/c1-21-8-5-16(25)13-15(21)3-4-17-18(21)6-9-22(2)19(17)7-10-23(22,27)20(26)14-28-12-11-24/h13,17-19,24,27H,3-12,14H2,1-2H3/t17-,18+,19+,21+,22+,23+/m1/s1
InChIKey
WKAQQKOGFMXBAK-JZTHCNPZSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[2-(2-hydroxyethylsulfanyl)acetyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.21777 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.22505 196.7
[M+Na]+ 429.20699 202.4
[M+NH4]+ 424.25159 208.4
[M+K]+ 445.18093 190.8
[M-H]- 405.21049 196.8
[M+Na-2H]- 427.19244 198.6
[M]+ 406.21722 198.1
[M]- 406.21832 198.1
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.