CID 5287447

N-(2-morpholin-4-yl-1-morpholin-4-ylmethyl-ethyl)-3-nitro-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-benzamide

Structural Information

Molecular Formula
C24H36N4O11
SMILES
C1COCCN1CC(CN2CCOCC2)NC(=O)C3=CC(=CC(=C3)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1
InChIKey
MCMWCTMAKPQTPI-WGNYYXNJSA-N
Compound name
N-(1,3-dimorpholin-4-ylpropan-2-yl)-3-nitro-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.23804 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.24532 225.5
[M+Na]+ 579.22726 219.3
[M-H]- 555.23076 229.5
[M+NH4]+ 574.27186 217.1
[M+K]+ 595.20120 217.1
[M+H-H2O]+ 539.23530 217.3
[M+HCOO]- 601.23624 226.1
[M+CH3COO]- 615.25189 241.4
[M+Na-2H]- 577.21271 260.9
[M]+ 556.23749 217.1
[M]- 556.23859 217.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.