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

4
Patents

444.2004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.20768 198.8
[M+Na]+ 467.18962 201.1
[M-H]- 443.19312 197.1
[M+NH4]+ 462.23422 217.1
[M+K]+ 483.16356 196.8
[M+H-H2O]+ 427.19766 196.9
[M+HCOO]- 489.19860 192.9
[M+CH3COO]- 503.21425 222.3
[M+Na-2H]- 465.17507 201.8
[M]+ 444.19985 197.4
[M]- 444.20095 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.