CID 6479920

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

Structural Information

Molecular Formula
C27H27N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)/C=C/C(=O)O)C)C
InChI
InChI=1S/C27H27N5O5/c1-4-32-25-20(27(36)31(3)21-6-5-12-28-26(21)32)15-18(16-29-25)11-13-37-22-8-7-19(14-17(22)2)30-23(33)9-10-24(34)35/h5-10,12,14-16H,4,11,13H2,1-3H3,(H,30,33)(H,34,35)/b10-9+
InChIKey
YTXKQIADEHDDMC-MDZDMXLPSA-N
Compound name
(E)-4-[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-methylanilino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.20123 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.20851 225.5
[M+Na]+ 524.19045 232.0
[M-H]- 500.19395 229.1
[M+NH4]+ 519.23505 227.9
[M+K]+ 540.16439 231.2
[M+H-H2O]+ 484.19849 213.1
[M+HCOO]- 546.19943 236.8
[M+CH3COO]- 560.21508 244.8
[M+Na-2H]- 522.17590 225.3
[M]+ 501.20068 226.9
[M]- 501.20178 226.9
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.