CID 14020067

Cyclopenta[c]pyran-1(3h)-one, 6-(beta-d-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4r,4ar,6r,7r,7as)-

Structural Information

Molecular Formula
C16H26O8
SMILES
CC1COC(=O)C2C1CC(C2C)OC3C(C(C(C(O3)CO)O)O)O
InChI
InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3
InChIKey
CUIDBUWFCFYEPL-UHFFFAOYSA-N
Compound name
4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

346.16278 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17006 178.8
[M+Na]+ 369.15200 183.5
[M-H]- 345.15550 181.9
[M+NH4]+ 364.19660 189.9
[M+K]+ 385.12594 182.9
[M+H-H2O]+ 329.16004 174.2
[M+HCOO]- 391.16098 186.2
[M+CH3COO]- 405.17663 207.3
[M+Na-2H]- 367.13745 175.4
[M]+ 346.16223 176.6
[M]- 346.16333 176.6
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

patents stripe