CID 3010714

1-naphthalenepropanoic 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]-alpha-methyl-

Structural Information

Molecular Formula
C30H29FN4O4
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)CC(C)C(=O)O)C
InChI
InChI=1S/C30H29FN4O4/c1-4-35-27-23(29(36)34(3)24-10-12-26(31)33-28(24)35)16-19(17-32-27)13-14-39-25-11-9-20(15-18(2)30(37)38)21-7-5-6-8-22(21)25/h5-12,16-18H,4,13-15H2,1-3H3,(H,37,38)
InChIKey
SPXQZWBOIVCUGJ-UHFFFAOYSA-N
Compound name
3-[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]naphthalen-1-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.2173 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22458 233.1
[M+Na]+ 551.20652 240.8
[M-H]- 527.21002 236.1
[M+NH4]+ 546.25112 235.6
[M+K]+ 567.18046 238.1
[M+H-H2O]+ 511.21456 219.8
[M+HCOO]- 573.21550 240.3
[M+CH3COO]- 587.23115 237.7
[M+Na-2H]- 549.19197 231.9
[M]+ 528.21675 234.2
[M]- 528.21785 234.2
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.