CID 367767

Nsc637706

Structural Information

Molecular Formula
C29H28N6O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)N(C)C)C(=O)NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C29H28N6O6/c1-17-25(28(36)31-20-7-13-23(14-8-20)34(38)39)27(19-5-11-22(12-6-19)33(3)4)26(18(2)30-17)29(37)32-21-9-15-24(16-10-21)35(40)41/h5-16,27,30H,1-4H3,(H,31,36)(H,32,37)
InChIKey
QUPDMAHOIOFEBV-UHFFFAOYSA-N
Compound name
4-[4-(dimethylamino)phenyl]-2,6-dimethyl-3-N,5-N-bis(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

556.20703 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.21431 228.4
[M+Na]+ 579.19625 226.2
[M-H]- 555.19975 238.2
[M+NH4]+ 574.24085 226.8
[M+K]+ 595.17019 214.9
[M+H-H2O]+ 539.20429 223.3
[M+HCOO]- 601.20523 247.7
[M+CH3COO]- 615.22088 249.6
[M+Na-2H]- 577.18170 231.3
[M]+ 556.20648 222.7
[M]- 556.20758 222.7
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.