CID 165363154

Dtxsid401024772

Structural Information

Molecular Formula
C22H26N2O9
SMILES
C[C@@H]([C@@H]([C@@H](CC1=CC=CC=C1)C(=O)O)O)OC(=O)[C@H](CO)NC(=O)C2=NC=CC(=C2O)OC
InChI
InChI=1S/C22H26N2O9/c1-12(18(26)14(21(29)30)10-13-6-4-3-5-7-13)33-22(31)15(11-25)24-20(28)17-19(27)16(32-2)8-9-23-17/h3-9,12,14-15,18,25-27H,10-11H2,1-2H3,(H,24,28)(H,29,30)/t12-,14+,15-,18-/m0/s1
InChIKey
XOBSBVJLUALHII-OGIUKLMXSA-N
Compound name
(2R,3R,4S)-2-benzyl-3-hydroxy-4-[(2S)-3-hydroxy-2-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]propanoyl]oxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

462.16382 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17110 203.0
[M+Na]+ 485.15304 202.4
[M-H]- 461.15654 202.1
[M+NH4]+ 480.19764 205.3
[M+K]+ 501.12698 203.0
[M+H-H2O]+ 445.16108 193.7
[M+HCOO]- 507.16202 213.7
[M+CH3COO]- 521.17767 229.7
[M+Na-2H]- 483.13849 197.5
[M]+ 462.16327 204.4
[M]- 462.16437 204.4
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.