CID 24820757

5beta-scymnol sulfate

Structural Information

Molecular Formula
C27H48O9S
SMILES
C[C@H](CC[C@H](C(CO)COS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3[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-JWBDLDPOSA-N
Compound name
[(3R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(3R,5S,7R,8R,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
6
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 222.5
[M+Na]+ 571.29112 219.6
[M-H]- 547.29462 215.5
[M+NH4]+ 566.33572 231.6
[M+K]+ 587.26506 217.7
[M+H-H2O]+ 531.29916 221.7
[M+HCOO]- 593.30010 211.9
[M+CH3COO]- 607.31575 240.2
[M+Na-2H]- 569.27657 219.8
[M]+ 548.30135 220.1
[M]- 548.30245 220.1
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

patents stripe