CID 3087522

Brn 3597775

Structural Information

Molecular Formula
C23H32O5S
SMILES
C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3CC[C@@]4(C(=O)CSCC(=O)O)O)C
InChI
InChI=1S/C23H32O5S/c1-21-8-5-15(24)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(25)12-29-13-20(26)27/h11,16-18,28H,3-10,12-13H2,1-2H3,(H,26,27)/t16?,17?,18?,21-,22-,23-/m0/s1
InChIKey
PZTBPWRIJKJGJL-RRDSURKDSA-N
Compound name
2-[2-[(10R,13S,17R)-17-hydroxy-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

420.19705 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20433 198.1
[M+Na]+ 443.18627 203.0
[M+NH4]+ 438.23087 208.8
[M+K]+ 459.16021 192.7
[M-H]- 419.18977 197.2
[M+Na-2H]- 441.17172 199.5
[M]+ 420.19650 199.0
[M]- 420.19760 199.0
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.