CID 6479769

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

Structural Information

Molecular Formula
C30H28N4O4
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)/C(=C/C(=O)O)/C)C
InChI
InChI=1S/C30H28N4O4/c1-4-34-28-24(30(37)33(3)25-10-7-14-31-29(25)34)17-20(18-32-28)13-15-38-26-12-11-21(19(2)16-27(35)36)22-8-5-6-9-23(22)26/h5-12,14,16-18H,4,13,15H2,1-3H3,(H,35,36)/b19-16+
InChIKey
ZKIBWOSZOQAOOS-KNTRCKAVSA-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]naphthalen-1-yl]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.21106 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.218336 229.7
[M+Na]+ 531.200278 236.9
[M-H]- 507.203784 233.7
[M+NH4]+ 526.244883 232.7
[M+K]+ 547.174218 233.9
[M+H-H2O]+ 491.208320 217.3
[M+HCOO]- 553.209261 238.1
[M+CH3COO]- 567.224911 234.6
[M+Na-2H]- 529.185726 229.8
[M]+ 508.21051142 230.5
[M]- 508.21160858 230.5
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.