CID 75415

Vat red 32

Structural Information

Molecular Formula
C36H16Cl2N2O4
SMILES
C1=CC(=CC=C1N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC=C(C=C9)Cl)C2=O)Cl
InChI
InChI=1S/C36H16Cl2N2O4/c37-17-1-5-19(6-2-17)39-33(41)25-13-9-21-23-11-15-27-32-28(36(44)40(35(27)43)20-7-3-18(38)4-8-20)16-12-24(30(23)32)22-10-14-26(34(39)42)31(25)29(21)22/h1-16H
InChIKey
ILYBWLBYEIZMCE-UHFFFAOYSA-N
Compound name
7,18-bis(4-chlorophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

66
Patents

610.0487 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.05598 246.2
[M+Na]+ 633.03792 271.2
[M+NH4]+ 628.08252 256.1
[M+K]+ 649.01186 255.9
[M-H]- 609.04142 255.1
[M+Na-2H]- 631.02337 251.7
[M]+ 610.04815 253.7
[M]- 610.04925 253.7
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

patents stripe