CID 15703435

Sodium scymnol sulfate

Structural Information

Molecular Formula
C27H48O9S
SMILES
C[C@H](CC[C@H]([C@@H](CO)COS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
InChIKey
JKUSPYUETNXNRO-KRHYOPANSA-N
Compound name
[(2S,3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

15
Patents

548.3019 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30918 218.1
[M+Na]+ 571.29112 216.8
[M+NH4]+ 566.33572 222.8
[M+K]+ 587.26506 214.1
[M-H]- 547.29462 212.3
[M+Na-2H]- 569.27657 213.2
[M]+ 548.30135 216.1
[M]- 548.30245 216.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.