CID 5276273

(2r,3r,4s,5s)-5-acetamido-3,4-dihydroxy-2-(4-nitrophenoxy)-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C17H22N2O12
SMILES
CC(=O)N[C@H]1[C@@H]([C@H]([C@](OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-])O)O
InChI
InChI=1S/C17H22N2O12/c1-7(21)18-11-13(24)15(25)17(16(26)27,31-14(11)12(23)10(22)6-20)30-9-4-2-8(3-5-9)19(28)29/h2-5,10-15,20,22-25H,6H2,1H3,(H,18,21)(H,26,27)/t10-,11+,12-,13+,14?,15-,17+/m1/s1
InChIKey
CJGBGAIFJYDJRX-BNONUTTQSA-N
Compound name
(2R,3R,4S,5S)-5-acetamido-3,4-dihydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.11728 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12456 189.7
[M+Na]+ 469.10650 189.2
[M-H]- 445.11000 188.3
[M+NH4]+ 464.15110 192.9
[M+K]+ 485.08044 187.3
[M+H-H2O]+ 429.11454 187.5
[M+HCOO]- 491.11548 198.7
[M+CH3COO]- 505.13113 215.5
[M+Na-2H]- 467.09195 190.4
[M]+ 446.11673 186.2
[M]- 446.11783 186.2
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.