CID 6479910

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

Structural Information

Molecular Formula
C26H26N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)/C=C/C(=O)O)C)C
InChI
InChI=1S/C26H26N4O4/c1-4-30-24-20(26(33)29(3)21-6-5-12-27-25(21)30)15-19(16-28-24)11-13-34-22-9-7-18(14-17(22)2)8-10-23(31)32/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,31,32)/b10-8+
InChIKey
KFFYHPILIBSAAT-CSKARUKUSA-N
Compound name
(E)-3-[4-[2-(2-ethyl-9-methyl-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]-3-methylphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1954 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20268 216.6
[M+Na]+ 481.18462 224.6
[M-H]- 457.18812 220.0
[M+NH4]+ 476.22922 221.1
[M+K]+ 497.15856 222.3
[M+H-H2O]+ 441.19266 204.5
[M+HCOO]- 503.19360 227.8
[M+CH3COO]- 517.20925 235.3
[M+Na-2H]- 479.17007 216.6
[M]+ 458.19485 218.1
[M]- 458.19595 218.1
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.