CID 162083

Pentaacetyl geniposide

Structural Information

Molecular Formula
C27H34O15
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC=C3COC(=O)C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1
InChIKey
LKXMXUPYWQQHNY-JPGAYEHLSA-N
Compound name
methyl (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

41
Patents

598.18976 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19704 222.1
[M+Na]+ 621.17898 224.3
[M+NH4]+ 616.22358 249.9
[M+K]+ 637.15292 244.0
[M-H]- 597.18248 248.6
[M+Na-2H]- 619.16443 215.5
[M]+ 598.18921 220.5
[M]- 598.19031 220.5
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

patents stripe