CID 440906

Deoxyloganin

Structural Information

Molecular Formula
C17H26O9
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1
InChIKey
KMHXLGLJTQHEIM-OUEWTLASSA-N
Compound name
methyl (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

162
References

21
Patents

374.15768 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.16496 183.7
[M+Na]+ 397.14690 189.6
[M+NH4]+ 392.19150 187.1
[M+K]+ 413.12084 191.3
[M-H]- 373.15040 184.7
[M+Na-2H]- 395.13235 179.5
[M]+ 374.15713 184.1
[M]- 374.15823 184.1
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