CID 129879710

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

Structural Information

Molecular Formula
C32H54O12S
SMILES
C[C@H](/C=C/C(C(C)C)O[C@H]1[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@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)OS(=O)(=O)O)C)O)O)C)O
InChI
InChI=1S/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18+,19-,20-,21+,22-,23-,24?,25-,26+,27-,28-,29+,30+,31-,32+/m1/s1
InChIKey
JJOMVGVJXRBILN-UZWUURQCSA-N
Compound name
[(3S,5S,6R,8S,9R,10S,13R,14S,15S,17R)-6,8,15-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.3336 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.34088 236.2
[M+Na]+ 685.32282 240.1
[M-H]- 661.32632 233.8
[M+NH4]+ 680.36742 237.6
[M+K]+ 701.29676 234.8
[M+H-H2O]+ 645.33086 224.0
[M+HCOO]- 707.33180 239.6
[M+CH3COO]- 721.34745 262.1
[M+Na-2H]- 683.30827 256.0
[M]+ 662.33305 244.6
[M]- 662.33415 244.6
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.