CID 6479761

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

Structural Information

Molecular Formula
C30H28N4O4
SMILES
CCN1C2=C(C=CC(=N2)C)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)/C=C/C(=O)O)C
InChI
InChI=1S/C30H28N4O4/c1-4-34-28-24(30(37)33(3)25-12-9-19(2)32-29(25)34)17-20(18-31-28)15-16-38-26-13-10-21(11-14-27(35)36)22-7-5-6-8-23(22)26/h5-14,17-18H,4,15-16H2,1-3H3,(H,35,36)/b14-11+
InChIKey
PXFXHLNAUPOUME-SDNWHVSQSA-N
Compound name
(E)-3-[4-[2-(2-ethyl-5,9-dimethyl-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]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.21106 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.21834 232.4
[M+Na]+ 531.20028 240.7
[M-H]- 507.20378 236.7
[M+NH4]+ 526.24488 235.8
[M+K]+ 547.17422 237.2
[M+H-H2O]+ 491.20832 219.8
[M+HCOO]- 553.20926 241.7
[M+CH3COO]- 567.22491 237.6
[M+Na-2H]- 529.18573 232.4
[M]+ 508.21051 234.1
[M]- 508.21161 234.1
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.