CID 136075974

67827-88-7

Structural Information

Molecular Formula
C37H35N9O3
SMILES
C1=CC=C2C(=C1)C=CC(=C2N=NC3=CC=C(C=C3)N(CN)C(=O)C4=C(C(=C(C(=C4)CN)N=NC5=C(C=CC6=CC=CC=C65)O)CN)CN)O
InChI
InChI=1S/C37H35N9O3/c38-18-24-17-29(30(19-39)31(20-40)34(24)43-45-36-28-8-4-2-6-23(28)10-16-33(36)48)37(49)46(21-41)26-13-11-25(12-14-26)42-44-35-27-7-3-1-5-22(27)9-15-32(35)47/h1-17,47-48H,18-21,38-41H2
InChIKey
KDNBCNCJAOOKNY-UHFFFAOYSA-N
Compound name
N,2,3,5-tetrakis(aminomethyl)-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-N-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.2863 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.29358 249.4
[M+Na]+ 676.27552 252.1
[M-H]- 652.27902 264.3
[M+NH4]+ 671.32012 249.4
[M+K]+ 692.24946 250.0
[M+H-H2O]+ 636.28356 234.4
[M+HCOO]- 698.28450 276.4
[M+CH3COO]- 712.30015 253.9
[M+Na-2H]- 674.26097 287.4
[M]+ 653.28575 297.9
[M]- 653.28685 297.9
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.