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]+ 509.218336 232.4
[M+Na]+ 531.200278 240.7
[M-H]- 507.203784 236.7
[M+NH4]+ 526.244883 235.8
[M+K]+ 547.174218 237.2
[M+H-H2O]+ 491.208320 219.8
[M+HCOO]- 553.209261 241.7
[M+CH3COO]- 567.224911 237.6
[M+Na-2H]- 529.185726 232.4
[M]+ 508.21051142 234.1
[M]- 508.21160858 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.