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

19
Patents

618.3768 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.384076 244.9
[M+Na]+ 641.366018 244.1
[M-H]- 617.369524 251.5
[M+NH4]+ 636.410623 254.3
[M+K]+ 657.339958 243.8
[M+H-H2O]+ 601.374060 240.2
[M+HCOO]- 663.375001 240.4
[M+CH3COO]- 677.390651 263.5
[M+Na-2H]- 639.351466 235.5
[M]+ 618.37625142 242.2
[M]- 618.37734858 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