CID 170443

40948-95-6

Structural Information

Molecular Formula
C33H41N6O4
SMILES
C[N+](CCCN)(CCCN)CC1=CC(=C(C=C1)OC)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC=CC=C4OC)O
InChI
InChI=1S/C33H40N6O4/c1-39(18-8-16-34,19-9-17-35)22-23-14-15-30(43-3)28(20-23)37-38-31-25-11-5-4-10-24(25)21-26(32(31)40)33(41)36-27-12-6-7-13-29(27)42-2/h4-7,10-15,20-21H,8-9,16-19,22,34-35H2,1-3H3,(H-,36,37,40,41)/p+1
InChIKey
VUYAKBXRQJJMEA-UHFFFAOYSA-O
Compound name
bis(3-aminopropyl)-[[3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methoxyphenyl]methyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.3189 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.32618 242.0
[M+Na]+ 608.30812 242.3
[M-H]- 584.31162 252.5
[M+NH4]+ 603.35272 244.4
[M+K]+ 624.28206 233.6
[M+H-H2O]+ 568.31616 231.0
[M+HCOO]- 630.31710 265.3
[M+CH3COO]- 644.33275 272.3
[M+Na-2H]- 606.29357 247.1
[M]+ 585.31835 244.2
[M]- 585.31945 244.2
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.