CID 6479765

(e)-3-[4-[2-(11-ethyl-2,5-dimethyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]-2-methyl-prop-2-enoic acid

Structural Information

Molecular Formula
C31H30N4O4
SMILES
CCN1C2=C(C=CC(=N2)C)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)/C=C(\C)/C(=O)O)C
InChI
InChI=1S/C31H30N4O4/c1-5-35-28-25(30(36)34(4)26-12-10-20(3)33-29(26)35)17-21(18-32-28)14-15-39-27-13-11-22(16-19(2)31(37)38)23-8-6-7-9-24(23)27/h6-13,16-18H,5,14-15H2,1-4H3,(H,37,38)/b19-16+
InChIKey
BZFVOQFBDYYFAO-KNTRCKAVSA-N
Compound name
(E)-3-[4-[2-(2-ethyl-5,9-dimethyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalen-1-yl]-2-methylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.2267 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.23398 234.8
[M+Na]+ 545.21592 242.4
[M-H]- 521.21942 239.0
[M+NH4]+ 540.26052 237.6
[M+K]+ 561.18986 239.5
[M+H-H2O]+ 505.22396 222.4
[M+HCOO]- 567.22490 242.9
[M+CH3COO]- 581.24055 239.6
[M+Na-2H]- 543.20137 233.6
[M]+ 522.22615 236.3
[M]- 522.22725 236.3
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.