CID 133065627

102259-83-6

Structural Information

Molecular Formula
C27H32N9O2
SMILES
CC[N+]1=C2C=CC(=CC2=C(C=C1)NC3=CC(=C(C=C3)C(=O)NC4C=CC(C=C4)(C(=O)C)NN=C(N)N)N)N
InChI
InChI=1S/C27H31N9O2/c1-3-36-13-10-23(21-14-17(28)4-7-24(21)36)32-19-5-6-20(22(29)15-19)25(38)33-18-8-11-27(12-9-18,16(2)37)35-34-26(30)31/h4-15,18,35H,3,28H2,1-2H3,(H7,29,30,31,33,34,38)/p+1
InChIKey
XWDDGVVKOJCEGL-UHFFFAOYSA-O
Compound name
N-[4-acetyl-4-[2-(diaminomethylidene)hydrazinyl]cyclohexa-2,5-dien-1-yl]-2-amino-4-[(6-amino-1-ethylquinolin-1-ium-4-yl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2679 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.27518 216.3
[M+Na]+ 537.25712 218.0
[M-H]- 513.26062 224.7
[M+NH4]+ 532.30172 220.7
[M+K]+ 553.23106 209.4
[M+H-H2O]+ 497.26516 207.4
[M+HCOO]- 559.26610 238.5
[M+CH3COO]- 573.28175 262.1
[M+Na-2H]- 535.24257 221.5
[M]+ 514.26735 209.1
[M]- 514.26845 209.1
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.