CID 3012456

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

Structural Information

Molecular Formula
C27H29N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)NC(=O)CCC(=O)O)C)C
InChI
InChI=1S/C27H29N5O5/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/h5-8,12,14-16H,4,9-11,13H2,1-3H3,(H,30,33)(H,34,35)
InChIKey
ZARDHMRMJYNGOQ-UHFFFAOYSA-N
Compound name
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-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.21686 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.22414 225.9
[M+Na]+ 526.20608 232.0
[M-H]- 502.20958 229.4
[M+NH4]+ 521.25068 228.2
[M+K]+ 542.18002 231.8
[M+H-H2O]+ 486.21412 213.4
[M+HCOO]- 548.21506 237.0
[M+CH3COO]- 562.23071 245.9
[M+Na-2H]- 524.19153 225.8
[M]+ 503.21631 228.0
[M]- 503.21741 228.0
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.