CID 117094

(3,3'-bianthra(1,9-cd)pyrazole)-6,6'(1h,1'h)-dione, 1-methyl-1'-(1-methylethyl)-

Structural Information

Molecular Formula
C32H22N4O2
SMILES
CC(C)N1C2=C3C(=CC=C(C3=N1)C4=CC=C5C6=C(C7=CC=CC=C7C5=O)N(N=C46)C)C(=O)C8=CC=CC=C82
InChI
InChI=1S/C32H22N4O2/c1-16(2)36-30-20-9-5-7-11-22(20)32(38)24-15-13-18(28(34-36)26(24)30)17-12-14-23-25-27(17)33-35(3)29(25)19-8-4-6-10-21(19)31(23)37/h4-16H,1-3H3
InChIKey
UQUZEVADSCXUQF-UHFFFAOYSA-N
Compound name
15-methyl-12-(8-oxo-15-propan-2-yl-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-12-yl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1743 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18158 224.1
[M+Na]+ 517.16352 235.5
[M-H]- 493.16702 231.3
[M+NH4]+ 512.20812 234.8
[M+K]+ 533.13746 225.9
[M+H-H2O]+ 477.17156 211.0
[M+HCOO]- 539.17250 234.2
[M+CH3COO]- 553.18815 231.2
[M+Na-2H]- 515.14897 223.1
[M]+ 494.17375 231.3
[M]- 494.17485 231.3
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.