CID 9579087

4-(2-chloro-6-nitro-benzylidene-hydrazinocarbonyl)-n-[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl]-benzenesulfonamide

Structural Information

Molecular Formula
C23H21ClN6O10S
SMILES
C1=CC(=C(C(=C1)Cl)/C=N/NC(=O)C2=CC=C(C=C2)S(=O)(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C23H21ClN6O10S/c24-15-2-1-3-16(30(36)37)14(15)10-25-28-21(34)12-4-6-13(7-5-12)41(38,39)26-11-17-19(32)20(33)22(40-17)29-9-8-18(31)27-23(29)35/h1-10,17,19-20,22,26,32-33H,11H2,(H,28,34)(H,27,31,35)/b25-10+/t17-,19-,20-,22-/m1/s1
InChIKey
DWQMBDIHHFTSIW-GIHQUTIZSA-N
Compound name
N-[(E)-(2-chloro-6-nitrophenyl)methylideneamino]-4-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

608.0728 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.08008 230.3
[M+Na]+ 631.06202 231.7
[M-H]- 607.06552 239.3
[M+NH4]+ 626.10662 227.1
[M+K]+ 647.03596 224.3
[M+H-H2O]+ 591.07006 225.0
[M+HCOO]- 653.07100 239.2
[M+CH3COO]- 667.08665 250.5
[M+Na-2H]- 629.04747 240.3
[M]+ 608.07225 249.7
[M]- 608.07335 249.7
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.