CID 564913

Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone, 2,9-bis(4-aminophenyl)-

Structural Information

Molecular Formula
C36H20N4O4
SMILES
C1=CC(=CC=C1N)N2C(=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)N)C2=O
InChI
InChI=1S/C36H20N4O4/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,37-38H2
InChIKey
SUOANLPUKREHGS-UHFFFAOYSA-N
Compound name
7,18-bis(4-aminophenyl)-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

6
Patents

572.14844 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.15572 239.6
[M+Na]+ 595.13766 247.0
[M-H]- 571.14116 247.2
[M+NH4]+ 590.18226 243.9
[M+K]+ 611.11160 239.8
[M+H-H2O]+ 555.14570 221.3
[M+HCOO]- 617.14664 246.9
[M+CH3COO]- 631.16229 243.3
[M+Na-2H]- 593.12311 243.4
[M]+ 572.14789 241.5
[M]- 572.14899 241.5
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