CID 131750903

6-epi-7-isocucurbic acid glucoside

Structural Information

Molecular Formula
C18H30O8
SMILES
CC/C=C/CC1C(CCC1OC2C(C(C(C(O2)CO)O)O)O)CC(=O)O
InChI
InChI=1S/C18H30O8/c1-2-3-4-5-11-10(8-14(20)21)6-7-12(11)25-18-17(24)16(23)15(22)13(9-19)26-18/h3-4,10-13,15-19,22-24H,2,5-9H2,1H3,(H,20,21)/b4-3+
InChIKey
GJZJZRWFRZFTEE-ONEGZZNKSA-N
Compound name
2-[2-[(E)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

374.19406 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20134 187.9
[M+Na]+ 397.18328 190.1
[M-H]- 373.18678 187.4
[M+NH4]+ 392.22788 197.1
[M+K]+ 413.15722 187.6
[M+H-H2O]+ 357.19132 182.4
[M+HCOO]- 419.19226 196.6
[M+CH3COO]- 433.20791 208.4
[M+Na-2H]- 395.16873 181.4
[M]+ 374.19351 185.5
[M]- 374.19461 185.5
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