CID 95087

Methyl 1,2,3,4-tetra-o-acetyl-beta-d-glucopyranuronate

Structural Information

Molecular Formula
C15H20O11
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C
InChI
InChI=1S/C15H20O11/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15+/m0/s1
InChIKey
DPOQCELSZBSZGX-XOBFJNJYSA-N
Compound name
methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

390
Patents

376.10056 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.107836 171.6
[M+Na]+ 399.089778 176.4
[M-H]- 375.093284 175.4
[M+NH4]+ 394.134383 182.1
[M+K]+ 415.063718 181.3
[M+H-H2O]+ 359.097820 165.5
[M+HCOO]- 421.098761 187.4
[M+CH3COO]- 435.114411 217.0
[M+Na-2H]- 397.075226 168.6
[M]+ 376.10001142 181.0
[M]- 376.10110858 181.0
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