CID 505378

Chembl1207334

Structural Information

Molecular Formula
C35H62O14S
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@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@@H]([C@@H]5O)O)C)OS(=O)(=O)O)O)C)O)O
InChI
InChI=1S/C35H62O14S/c1-17(2)19(11-14-47-32-30(41)27(38)22(46-6)16-48-32)8-7-18(3)24-28(39)29(40)31-34(24,5)13-10-23-33(4)12-9-20(36)26(37)25(33)21(15-35(23,31)42)49-50(43,44)45/h17-32,36-42H,7-16H2,1-6H3,(H,43,44,45)/t18-,19-,20+,21+,22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1
InChIKey
LEESUZBBIPNNAV-PUHLNHBMSA-N
Compound name
[(3S,4R,5R,6S,8S,9R,10S,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]-3,4,8,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.38605 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.39333 248.7
[M+Na]+ 761.37527 252.6
[M-H]- 737.37877 246.5
[M+NH4]+ 756.41987 250.1
[M+K]+ 777.34921 246.7
[M+H-H2O]+ 721.38331 237.4
[M+HCOO]- 783.38425 251.8
[M+CH3COO]- 797.39990 255.5
[M+Na-2H]- 759.36072 269.6
[M]+ 738.38550 256.4
[M]- 738.38660 256.4
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.