CID 455347

[(3s,5s,6r,7s,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]-3,6,7-trihydroxy-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
C32H56O12S
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]3[C@@H]([C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)O)C)OS(=O)(=O)O
InChI
InChI=1S/C32H56O12S/c1-15(2)22(43-30-29(38)27(36)21(34)14-42-30)7-6-16(3)19-13-23(44-45(39,40)41)25-24-18(9-11-32(19,25)5)31(4)10-8-17(33)12-20(31)26(35)28(24)37/h15-30,33-38H,6-14H2,1-5H3,(H,39,40,41)/t16-,17+,18+,19-,20-,21-,22+,23+,24-,25+,26-,27+,28+,29+,30?,31-,32-/m1/s1
InChIKey
HRRYILIVNAUKRU-SFLIHVOTSA-N
Compound name
[(3S,5S,6R,7S,8R,9S,10R,13R,14S,15S,17R)-3,6,7-trihydroxy-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

664.34924 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.35652 241.9
[M+Na]+ 687.33846 245.7
[M-H]- 663.34196 239.1
[M+NH4]+ 682.38306 243.2
[M+K]+ 703.31240 241.5
[M+H-H2O]+ 647.34650 229.9
[M+HCOO]- 709.34744 245.1
[M+CH3COO]- 723.36309 265.2
[M+Na-2H]- 685.32391 261.7
[M]+ 664.34869 250.6
[M]- 664.34979 250.6
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.