CID 72941727

Unii-0ytx3c643g

Structural Information

Molecular Formula
C22H36O5S2
SMILES
C[C@]1(CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CSS(=O)(=O)O)C)C)O
InChI
InChI=1S/C22H36O5S2/c1-20(24)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(23)13-28-29(25,26)27)22(16,3)9-8-17(15)21/h14-18,24H,4-13H2,1-3H3,(H,25,26,27)/t14-,15-,16-,17-,18+,20+,21-,22-/m0/s1
InChIKey
JSZXTMCMGNFZDW-VQOUBXEKSA-N
Compound name
(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-17-(2-sulfosulfanylacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

444.2004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.207676 198.8
[M+Na]+ 467.189618 201.1
[M-H]- 443.193124 197.1
[M+NH4]+ 462.234223 217.1
[M+K]+ 483.163558 196.8
[M+H-H2O]+ 427.197660 196.9
[M+HCOO]- 489.198601 192.9
[M+CH3COO]- 503.214251 222.3
[M+Na-2H]- 465.175066 201.8
[M]+ 444.19985142 197.4
[M]- 444.20094858 197.4
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.