CID 371287

Nsc645364

Structural Information

Molecular Formula
C30H30N10O6
SMILES
CC1=C2C(=C(C=C1)[N+](=O)[O-])C(=CC=N2)NCCNC(=O)C3=CC(=NN3C)C(=O)NCCNC4=CC=NC5=C(C=CC(=C45)[N+](=O)[O-])C
InChI
InChI=1S/C30H30N10O6/c1-17-4-6-22(39(43)44)25-19(8-10-33-27(17)25)31-12-14-35-29(41)21-16-24(38(3)37-21)30(42)36-15-13-32-20-9-11-34-28-18(2)5-7-23(26(20)28)40(45)46/h4-11,16H,12-15H2,1-3H3,(H,31,33)(H,32,34)(H,35,41)(H,36,42)
InChIKey
LRCIQSSOTUORFQ-UHFFFAOYSA-N
Compound name
1-methyl-3-N,5-N-bis[2-[(8-methyl-5-nitroquinolin-4-yl)amino]ethyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.235 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.24228 234.7
[M+Na]+ 649.22422 232.7
[M-H]- 625.22772 241.7
[M+NH4]+ 644.26882 230.4
[M+K]+ 665.19816 220.9
[M+H-H2O]+ 609.23226 229.1
[M+HCOO]- 671.23320 253.0
[M+CH3COO]- 685.24885 263.5
[M+Na-2H]- 647.20967 258.1
[M]+ 626.23445 281.5
[M]- 626.23555 281.5
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.