CID 88785

Acetobromo-alpha-d-glucuronic acid methyl ester

Structural Information

Molecular Formula
C13H17BrO9
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)Br)C(=O)OC)OC(=O)C
InChI
InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1
InChIKey
GWTNLHGTLIBHHZ-SVNGYHJRSA-N
Compound name
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

528
Patents

396.00558 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01286 170.7
[M+Na]+ 418.99480 179.0
[M-H]- 394.99830 176.8
[M+NH4]+ 414.03940 184.3
[M+K]+ 434.96874 173.2
[M+H-H2O]+ 379.00284 169.6
[M+HCOO]- 441.00378 184.9
[M+CH3COO]- 455.01943 214.8
[M+Na-2H]- 416.98025 170.0
[M]+ 396.00503 195.2
[M]- 396.00613 195.2
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