CID 5485705

68833-64-7

Structural Information

Molecular Formula
C27H22N2O4
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=C(C(=C24)NC1=O)C)NC5=CC=C(C=C5)C
InChI
InChI=1S/C27H22N2O4/c1-4-33-27(32)23-20-17-7-5-6-8-18(17)25(30)21-19(28-16-11-9-14(2)10-12-16)13-15(3)24(22(20)21)29-26(23)31/h5-13,28H,4H2,1-3H3,(H,29,31)
InChIKey
YNTVBEBKDUKDRV-UHFFFAOYSA-N
Compound name
ethyl 12-methyl-10-(4-methylanilino)-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.15796 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16524 206.8
[M+Na]+ 461.14718 223.6
[M+NH4]+ 456.19178 214.0
[M+K]+ 477.12112 214.3
[M-H]- 437.15068 212.1
[M+Na-2H]- 459.13263 212.1
[M]+ 438.15741 210.9
[M]- 438.15851 210.9
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.