CID 3041190

53609-05-5

Structural Information

Molecular Formula
C30H32N9O
SMILES
CCN1C=CC(=NC2=CC(=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=C[N+](=C(N=C4N)N)CC)N)C5=C1C=CC(=C5)N
InChI
InChI=1S/C30H31N9O/c1-3-38-14-13-26(23-15-19(31)7-12-27(23)38)35-21-10-11-22(25(32)16-21)29(40)36-20-8-5-18(6-9-20)24-17-39(4-2)30(34)37-28(24)33/h5-17H,3-4,31H2,1-2H3,(H6,32,33,34,36,37,40)/p+1
InChIKey
VVBDTMYUZHBGMV-UHFFFAOYSA-O
Compound name
2-amino-4-[(6-amino-1-ethylquinolin-4-ylidene)amino]-N-[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.273 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.28028 234.7
[M+Na]+ 557.26222 240.6
[M-H]- 533.26572 244.9
[M+NH4]+ 552.30682 234.8
[M+K]+ 573.23616 226.9
[M+H-H2O]+ 517.27026 223.0
[M+HCOO]- 579.27120 254.9
[M+CH3COO]- 593.28685 262.2
[M+Na-2H]- 555.24767 239.2
[M]+ 534.27245 230.5
[M]- 534.27355 230.5
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.