CID 5276274

D-glycero-beta-d-manno-2-nonulopyranosidonic acid, 4-nitrophenyl 5-(acetylamino)-3-azido-3,5-dideoxy-, methyl ester, 4,7,8,9-tetraacetate, (6-epsilon)-

Structural Information

Molecular Formula
C26H31N5O15
SMILES
CC(=O)N[C@H]1[C@@H]([C@@H]([C@](OC1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC2=CC=C(C=C2)[N+](=O)[O-])N=[N+]=[N-])OC(=O)C
InChI
InChI=1S/C26H31N5O15/c1-12(32)28-20-22(21(43-15(4)35)19(42-14(3)34)11-41-13(2)33)46-26(25(37)40-6,24(29-30-27)23(20)44-16(5)36)45-18-9-7-17(8-10-18)31(38)39/h7-10,19-24H,11H2,1-6H3,(H,28,32)/t19-,20-,21-,22?,23+,24+,26+/m1/s1
InChIKey
DEAVEADEJRDWIQ-NZGZRNATSA-N
Compound name
methyl (2R,3S,4S,5S)-5-acetamido-4-acetyloxy-3-azido-2-(4-nitrophenoxy)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.18164 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.18892 238.9
[M+Na]+ 676.17086 253.5
[M-H]- 652.17436 261.3
[M+NH4]+ 671.21546 263.4
[M+K]+ 692.14480 248.2
[M+H-H2O]+ 636.17890 232.5
[M+HCOO]- 698.17984 247.1
[M+CH3COO]- 712.19549 261.8
[M+Na-2H]- 674.15631 277.7
[M]+ 653.18109 230.5
[M]- 653.18219 230.5
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.