CID 3052517

68967-17-9

Structural Information

Molecular Formula
C32H33N5
SMILES
C/C(=C(\C)/C1=CC=C(C=C1)NC2=C3C=C(C=CC3=[N+](C=C2)C)N)/C4=CC=C(C=C4)NC5=CC=[N+](C=C5)C
InChI
InChI=1S/C32H31N5/c1-22(24-5-10-27(11-6-24)34-29-15-18-36(3)19-16-29)23(2)25-7-12-28(13-8-25)35-31-17-20-37(4)32-14-9-26(33)21-30(31)32/h5-21H,33H2,1-4H3/p+2/b23-22-
InChIKey
LWHHJFUHDGEPGE-FCQUAONHSA-P
Compound name
1-methyl-4-N-[4-[(Z)-3-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]but-2-en-2-yl]phenyl]quinolin-1-ium-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.2736 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.28088 229.8
[M+Na]+ 510.26282 232.8
[M-H]- 486.26632 239.4
[M+NH4]+ 505.30742 232.3
[M+K]+ 526.23676 213.0
[M+H-H2O]+ 470.27086 220.7
[M+HCOO]- 532.27180 245.8
[M+CH3COO]- 546.28745 238.0
[M+Na-2H]- 508.24827 234.8
[M]+ 487.27305 224.3
[M]- 487.27415 224.3
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.