CID 3010676

1-naphthalenecarboxylic acid, 4-[2-(11-ethyl-6,11-dihydro-4-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-

Structural Information

Molecular Formula
C27H24N4O4
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)C(=O)O)C(=O)NC5=C(C=CN=C51)C
InChI
InChI=1S/C27H24N4O4/c1-3-31-24-21(26(32)30-23-16(2)10-12-28-25(23)31)14-17(15-29-24)11-13-35-22-9-8-20(27(33)34)18-6-4-5-7-19(18)22/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,30,32)(H,33,34)
InChIKey
KAYOWBDJRRXJKW-UHFFFAOYSA-N
Compound name
4-[2-(2-ethyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl)ethoxy]naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.17975 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.18703 219.4
[M+Na]+ 491.16897 227.5
[M-H]- 467.17247 222.6
[M+NH4]+ 486.21357 223.5
[M+K]+ 507.14291 224.4
[M+H-H2O]+ 451.17701 207.5
[M+HCOO]- 513.17795 228.2
[M+CH3COO]- 527.19360 225.0
[M+Na-2H]- 489.15442 221.4
[M]+ 468.17920 219.0
[M]- 468.18030 219.0
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.