CID 505379

Chembl1208172

Structural Information

Molecular Formula
C35H62O13S
SMILES
C[C@H](CC[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H](CO1)OC)O)O)C(C)C)[C@H]2[C@H]([C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)OS(=O)(=O)O)C)O)O
InChI
InChI=1S/C35H62O13S/c1-17(2)19(11-14-46-33-32(41)29(38)24(45-6)16-47-33)8-7-18(3)25-30(39)31(40)26-20-15-23(48-49(42,43)44)27-28(37)22(36)10-13-34(27,4)21(20)9-12-35(25,26)5/h17-33,36-41H,7-16H2,1-6H3,(H,42,43,44)/t18-,19-,20-,21+,22+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-/m1/s1
InChIKey
WTIPFRWIYJVRGS-XCIXNCJBSA-N
Compound name
[(3S,4R,5R,6S,8R,9S,10R,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methoxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-3,4,15,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.3911 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.39838 251.7
[M+Na]+ 745.38032 255.5
[M-H]- 721.38382 249.1
[M+NH4]+ 740.42492 253.1
[M+K]+ 761.35426 250.5
[M+H-H2O]+ 705.38836 240.1
[M+HCOO]- 767.38930 254.7
[M+CH3COO]- 781.40495 277.1
[M+Na-2H]- 743.36577 272.2
[M]+ 722.39055 260.2
[M]- 722.39165 260.2
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.