CID 3010747

1-naphthaleneacetic acid, 4-[2-(2-fluoro-11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-5,6,7,8-tetrahydro-

Structural Information

Molecular Formula
C28H29FN4O4
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)CC(=O)O)C
InChI
InChI=1S/C28H29FN4O4/c1-3-33-26-21(28(36)32(2)22-9-11-24(29)31-27(22)33)14-17(16-30-26)12-13-37-23-10-8-18(15-25(34)35)19-6-4-5-7-20(19)23/h8-11,14,16H,3-7,12-13,15H2,1-2H3,(H,34,35)
InChIKey
XMWLHTSRSOIGGL-UHFFFAOYSA-N
Compound name
2-[4-[2-(2-ethyl-5-fluoro-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]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2173 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.22458 226.9
[M+Na]+ 527.20652 234.0
[M-H]- 503.21002 229.3
[M+NH4]+ 522.25112 230.2
[M+K]+ 543.18046 230.9
[M+H-H2O]+ 487.21456 213.4
[M+HCOO]- 549.21550 233.0
[M+CH3COO]- 563.23115 231.4
[M+Na-2H]- 525.19197 225.6
[M]+ 504.21675 225.3
[M]- 504.21785 225.3
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.