CID 91809642

Adigoside

Structural Information

Molecular Formula
C35H54O9
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)CC(C)C)O)C)C)OC)O
InChI
InChI=1S/C35H54O9/c1-19(2)13-29(37)44-27-17-35(39)25-8-7-22-15-23(43-30-16-26(40-6)32(38)20(3)42-30)9-11-33(22,4)24(25)10-12-34(35,5)31(27)21-14-28(36)41-18-21/h14,19-20,22-27,30-32,38-39H,7-13,15-18H2,1-6H3/t20-,22-,23+,24+,25-,26-,27+,30+,31+,32-,33+,34-,35-/m1/s1
InChIKey
UHDLSEIMWUMGBH-VBNCLFQNSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14R,16S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

618.3768 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.38408 244.9
[M+Na]+ 641.36602 244.1
[M-H]- 617.36952 251.5
[M+NH4]+ 636.41062 254.3
[M+K]+ 657.33996 243.8
[M+H-H2O]+ 601.37406 240.2
[M+HCOO]- 663.37500 240.4
[M+CH3COO]- 677.39065 263.5
[M+Na-2H]- 639.35147 235.5
[M]+ 618.37625 242.2
[M]- 618.37735 242.2
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

patents stripe