CID 163177334

[(e,5r)-2-methyl-5-[(3s,5s,6r,8s,9r,10s,13r,14s,15s,17r)-6,8,15-trihydroxy-10,13-dimethyl-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hex-3-enyl] hydrogen sulfate

Structural Information

Molecular Formula
C31H52O12S
SMILES
C[C@H](/C=C/C(C)COS(=O)(=O)O)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)O)O)C)O
InChI
InChI=1S/C31H52O12S/c1-16(14-42-44(38,39)40)5-6-17(2)19-12-21(32)27-30(19,4)10-8-24-29(3)9-7-18(11-20(29)22(33)13-31(24,27)37)43-28-26(36)25(35)23(34)15-41-28/h5-6,16-28,32-37H,7-15H2,1-4H3,(H,38,39,40)/b6-5+/t16?,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27-,28+,29+,30-,31+/m1/s1
InChIKey
XTZUZEHRZOFJOF-HDDSMCDFSA-N
Compound name
[(E,5R)-2-methyl-5-[(3S,5S,6R,8S,9R,10S,13R,14S,15S,17R)-6,8,15-trihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hex-3-enyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.31793 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.32521 233.8
[M+Na]+ 671.30715 237.8
[M-H]- 647.31065 230.5
[M+NH4]+ 666.35175 235.0
[M+K]+ 687.28109 232.9
[M+H-H2O]+ 631.31519 221.9
[M+HCOO]- 693.31613 237.0
[M+CH3COO]- 707.33178 258.4
[M+Na-2H]- 669.29260 252.6
[M]+ 648.31738 239.9
[M]- 648.31848 239.9
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

No patent data available for this compound.