CID 213188

2-(carboxyamino)-2-deoxy-d-glucose 2-methyl-2-propyltrimethylene ester

Structural Information

Molecular Formula
C21H38N2O14
SMILES
CCCC(C)(COC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)COC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C21H38N2O14/c1-3-4-21(2,9-36-19(34)22-11(5-24)15(30)17(32)13(28)7-26)10-37-20(35)23-12(6-25)16(31)18(33)14(29)8-27/h5-6,11-18,26-33H,3-4,7-10H2,1-2H3,(H,22,34)(H,23,35)/t11-,12-,13-,14-,15-,16-,17-,18-/m1/s1
InChIKey
BFUBDEDKOUTQSH-SXYBGVNISA-N
Compound name
[2-methyl-2-[[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamoyloxymethyl]pentyl] N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2323 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.23958 214.1
[M+Na]+ 565.22152 219.3
[M+NH4]+ 560.26612 222.4
[M+K]+ 581.19546 218.7
[M-H]- 541.22502 225.4
[M+Na-2H]- 563.20697 223.2
[M]+ 542.23175 218.0
[M]- 542.23285 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.