CID 5276272

D-glycero-beta-d-gluco-2-nonulopyranosidonic acid, 4-nitrophenyl 5-(acetylamino)-5-deoxy-, methyl ester, 3,4,7,8,9-pentaacetate, (6-epsilon)-

Structural Information

Molecular Formula
C28H34N2O17
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-])OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H34N2O17/c1-13(31)29-22-24(23(43-16(4)34)21(42-15(3)33)12-41-14(2)32)47-28(27(37)40-7,26(45-18(6)36)25(22)44-17(5)35)46-20-10-8-19(9-11-20)30(38)39/h8-11,21-26H,12H2,1-7H3,(H,29,31)/t21-,22-,23-,24?,25+,26-,28+/m1/s1
InChIKey
QAUCEBBWIQDIIK-BLKLVSLCSA-N
Compound name
methyl (2R,3R,4S,5R)-5-acetamido-3,4-diacetyloxy-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

670.1857 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.19298 239.8
[M+Na]+ 693.17492 251.4
[M-H]- 669.17842 259.3
[M+NH4]+ 688.21952 266.0
[M+K]+ 709.14886 246.9
[M+H-H2O]+ 653.18296 242.0
[M+HCOO]- 715.18390 245.8
[M+CH3COO]- 729.19955 265.5
[M+Na-2H]- 691.16037 266.2
[M]+ 670.18515 240.1
[M]- 670.18625 240.1
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.