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]+ 654.293576 249.4
[M+Na]+ 676.275518 252.1
[M-H]- 652.279024 264.3
[M+NH4]+ 671.320123 249.4
[M+K]+ 692.249458 250.0
[M+H-H2O]+ 636.283560 234.4
[M+HCOO]- 698.284501 276.4
[M+CH3COO]- 712.300151 253.9
[M+Na-2H]- 674.260966 287.4
[M]+ 653.28575142 297.9
[M]- 653.28684858 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.