CID 56964357

Centelloside d

Structural Information

Molecular Formula
C42H68O16
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H68O16/c1-37(2)9-11-42(36(54)58-35-31(52)29(50)27(48)24(57-35)17-55-34-30(51)28(49)26(47)23(16-43)56-34)12-10-40(5)19(20(42)13-37)7-8-25-38(3)14-22(46)33(53)39(4,18-44)32(38)21(45)15-41(25,40)6/h7,20-35,43-53H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33-,34+,35-,38+,39-,40+,41+,42-/m0/s1
InChIKey
ZYWQVWWCWIVAEF-WZLWCHHLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.45074 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.458016 282.8
[M+Na]+ 851.439958 285.2
[M-H]- 827.443464 277.4
[M+NH4]+ 846.484563 282.5
[M+K]+ 867.413898 275.5
[M+H-H2O]+ 811.448000 274.5
[M+HCOO]- 873.448941 283.7
[M+CH3COO]- 887.464591 286.6
[M+Na-2H]- 849.425406 306.1
[M]+ 828.45019142 284.6
[M]- 828.45128858 284.6
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.