CID 163136311

[(3s,5s,6s,8s,10s,13r,14s,17r)-6-[(2r,3r,4r,5s,6r)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-17-[(e,2r,5r,6r)-5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Structural Information

Molecular Formula
C36H59NO17S3
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]([C@]4(CC=C3[C@@]5([C@@H]2C[C@H](CC5)OS(=O)(=O)O)C)C)[C@H](C)/C=C/[C@@H](C)[C@@H](C)C(=O)NCCOS(=O)(=O)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C36H59NO17S3/c1-19(21(3)33(40)37-15-16-50-55(41,42)43)7-8-20(2)25-9-10-26-24-18-29(52-34-31(39)30(38)32(22(4)51-34)54-57(47,48)49)28-17-23(53-56(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b8-7+/t19-,20-,21-,22-,23+,24+,25-,26+,28-,29+,30-,31-,32-,34+,35-,36-/m1/s1
InChIKey
IBYRZMBYRVJCEF-XXWGISQNSA-N
Compound name
[(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfooxyoxan-2-yl]oxy-17-[(E,2R,5R,6R)-5,6-dimethyl-7-oxo-7-(2-sulfooxyethylamino)hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

873.2945 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.30178 243.6
[M+Na]+ 896.28372 249.8
[M-H]- 872.28722 245.4
[M+NH4]+ 891.32832 247.1
[M+K]+ 912.25766 241.8
[M+H-H2O]+ 856.29176 233.6
[M+HCOO]- 918.29270 248.8
[M+CH3COO]- 932.30835 252.4
[M+Na-2H]- 894.26917 266.2
[M]+ 873.29395 262.3
[M]- 873.29505 262.3
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.