CID 3010728

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

Structural Information

Molecular Formula
C30H29N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)NC(=O)CCC(=O)O)C
InChI
InChI=1S/C30H29N5O5/c1-3-35-28-22(30(39)34(2)24-9-6-15-31-29(24)35)17-19(18-32-28)14-16-40-25-11-10-23(20-7-4-5-8-21(20)25)33-26(36)12-13-27(37)38/h4-11,15,17-18H,3,12-14,16H2,1-2H3,(H,33,36)(H,37,38)
InChIKey
CYFYEPZBYSDHBH-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]naphthalen-1-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.21686 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.22414 235.0
[M+Na]+ 562.20608 241.0
[M-H]- 538.20958 239.0
[M+NH4]+ 557.25068 236.4
[M+K]+ 578.18002 239.6
[M+H-H2O]+ 522.21412 222.1
[M+HCOO]- 584.21506 244.5
[M+CH3COO]- 598.23071 239.3
[M+Na-2H]- 560.19153 236.3
[M]+ 539.21631 236.6
[M]- 539.21741 236.6
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.