CID 67213

129-54-4

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 207.3
[M+Na]+ 461.10088 229.1
[M+NH4]+ 456.14548 216.6
[M+K]+ 477.07482 221.1
[M-H]- 437.10438 212.9
[M+Na-2H]- 459.08633 212.9
[M]+ 438.11111 212.6
[M]- 438.11221 212.6
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