CID 15703435

Ns00122552

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
6
Annotation Hits

8
References

21
Patents

548.3019 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.309176 222.5
[M+Na]+ 571.291118 219.6
[M-H]- 547.294624 215.5
[M+NH4]+ 566.335723 231.6
[M+K]+ 587.265058 217.7
[M+H-H2O]+ 531.299160 221.7
[M+HCOO]- 593.300101 211.9
[M+CH3COO]- 607.315751 240.2
[M+Na-2H]- 569.276566 219.8
[M]+ 548.30135142 220.1
[M]- 548.30244858 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

literature stripe

Patent stripe

No patent data available for this compound.