CID 3087526

Brn 3598324

Structural Information

Molecular Formula
C24H34O6S
SMILES
C[C@]12CCC(=O)C=C1CCC3C2[C@H](C[C@]4(C3CC[C@@]4(C(=O)CSCC(=O)OC)O)C)O
InChI
InChI=1S/C24H34O6S/c1-22-8-6-15(25)10-14(22)4-5-16-17-7-9-24(29,19(27)12-31-13-20(28)30-3)23(17,2)11-18(26)21(16)22/h10,16-18,21,26,29H,4-9,11-13H2,1-3H3/t16?,17?,18-,21?,22-,23-,24-/m0/s1
InChIKey
HHXLBWRVDHEWKT-YBIJMBQPSA-N
Compound name
methyl 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]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.2076 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21488 204.2
[M+Na]+ 473.19682 208.7
[M+NH4]+ 468.24142 214.1
[M+K]+ 489.17076 199.0
[M-H]- 449.20032 202.8
[M+Na-2H]- 471.18227 204.9
[M]+ 450.20705 204.9
[M]- 450.20815 204.9
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.