CID 391838

Nsc691426

Structural Information

Molecular Formula
C29H19ClN6O4
SMILES
COC(=O)N1C(=O)N=C2N1C=NC3=C2C(C4=C(O3)N(N=C4C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C29H19ClN6O4/c1-39-29(38)36-28(37)32-25-23-21(17-12-14-19(30)15-13-17)22-24(18-8-4-2-5-9-18)33-35(20-10-6-3-7-11-20)27(22)40-26(23)31-16-34(25)36/h2-16,21H,1H3
InChIKey
ILUKJBNDWASINW-UHFFFAOYSA-N
Compound name
methyl 16-(4-chlorophenyl)-4-oxo-12,14-diphenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,7,11(15),13-pentaene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1156 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.12288 229.6
[M+Na]+ 573.10482 241.5
[M-H]- 549.10832 239.7
[M+NH4]+ 568.14942 231.3
[M+K]+ 589.07876 233.8
[M+H-H2O]+ 533.11286 215.3
[M+HCOO]- 595.11380 236.9
[M+CH3COO]- 609.12945 236.3
[M+Na-2H]- 571.09027 227.6
[M]+ 550.11505 237.3
[M]- 550.11615 237.4
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.