CID 455346

[(3s,5s,6s,8r,9s,10r,13r,14s,15s,17r)-17-[(1r,4s)-1,5-dimethyl-4-[(3s,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-hexyl]-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate

Structural Information

Molecular Formula
C32H56O11S
SMILES
C[C@H](CC[C@@H](C(C)C)OC1[C@H]([C@H]([C@@H](CO1)O)O)O)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)OS(=O)(=O)O
InChI
InChI=1S/C32H56O11S/c1-16(2)25(42-30-29(37)28(36)24(35)15-41-30)7-6-17(3)21-14-26(43-44(38,39)40)27-19-13-23(34)22-12-18(33)8-10-31(22,4)20(19)9-11-32(21,27)5/h16-30,33-37H,6-15H2,1-5H3,(H,38,39,40)/t17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27-,28+,29+,30?,31-,32-/m1/s1
InChIKey
OKAHKEMGGOSBJG-CBNUZUHPSA-N
Compound name
[(3S,5S,6S,8R,9S,10R,13R,14S,15S,17R)-3,6-dihydroxy-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.3543 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.36158 239.7
[M+Na]+ 671.34352 234.5
[M-H]- 647.34702 235.5
[M+NH4]+ 666.38812 243.2
[M+K]+ 687.31746 236.2
[M+H-H2O]+ 631.35156 238.6
[M+HCOO]- 693.35250 224.1
[M+CH3COO]- 707.36815 262.5
[M+Na-2H]- 669.32897 260.7
[M]+ 648.35375 250.5
[M]- 648.35485 250.5
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.