CID 447976

N-{3-[4-(3-amino-propyl)-piperazin-1-yl]-propyl}-3-nitro-5-(galactopyranosyl)-beta-benzamide

Structural Information

Molecular Formula
C23H37N5O9
SMILES
C1CN(CCN1CCCN)CCCNC(=O)C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23-/m1/s1
InChIKey
UEIGEWJJVQHIAX-DLBZZEGUSA-N
Compound name
N-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.25916 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.26644 220.2
[M+Na]+ 550.24838 216.9
[M-H]- 526.25188 220.5
[M+NH4]+ 545.29298 216.6
[M+K]+ 566.22232 210.9
[M+H-H2O]+ 510.25642 213.2
[M+HCOO]- 572.25736 227.2
[M+CH3COO]- 586.27301 239.4
[M+Na-2H]- 548.23383 218.6
[M]+ 527.25861 213.3
[M]- 527.25971 213.3
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.