CID 67213

[3,3'-bianthra[1,9-cd]pyrazole]-6,6'(2h,2'h)-dione

Structural Information

Molecular Formula
C28H14N4O2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC(=C4C=CC5=C6C4=NN=C6C7=CC=CC=C7C5=O)C8=C3C2=NN8)O
InChI
InChI=1S/C28H14N4O2/c33-27-17-7-3-1-5-13(17)23-21-19(27)11-9-15(25(21)31-29-23)16-10-12-20-22-24(30-32-26(16)22)14-6-2-4-8-18(14)28(20)34/h1-12,33H,(H,29,31)
InChIKey
POSYIQPMOTXECY-UHFFFAOYSA-N
Compound name
12-(8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,8,10,13(16)-heptaen-12-ylidene)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,13-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

438.11166 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11894 200.6
[M+Na]+ 461.10088 214.3
[M-H]- 437.10438 206.8
[M+NH4]+ 456.14548 212.6
[M+K]+ 477.07482 203.4
[M+H-H2O]+ 421.10892 189.0
[M+HCOO]- 483.10986 213.6
[M+CH3COO]- 497.12551 209.4
[M+Na-2H]- 459.08633 206.2
[M]+ 438.11111 206.6
[M]- 438.11221 206.6
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