CID 5288155

1,3-di(n-propyloxy-a-mannopyranosyl)-carbomyl 5-methyazido-benzene

Structural Information

Molecular Formula
C27H41N5O14
SMILES
C1=C(C=C(C=C1C(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN=[N+]=[N-]
InChI
InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1
InChIKey
GKRIMQPDERYOML-LHMXEDMUSA-N
Compound name
5-(azidomethyl)-1-N,3-N-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.265 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.27228 246.3
[M+Na]+ 682.25422 246.0
[M-H]- 658.25772 243.1
[M+NH4]+ 677.29882 247.8
[M+K]+ 698.22816 247.7
[M+H-H2O]+ 642.26226 236.2
[M+HCOO]- 704.26320 249.3
[M+CH3COO]- 718.27885 269.5
[M+Na-2H]- 680.23967 285.3
[M]+ 659.26445 268.8
[M]- 659.26555 268.8
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.