CID 505571

Butanoic acid, 4-[(3-cyano-1,5-cyclohexadien-1-yl)(2-naphthalenylmethyl)amino]-2,4-dioxo-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C26H26N2O4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC(CC=C3)C#N
InChI
InChI=1S/C26H26N2O4/c1-26(2,3)32-25(31)23(29)15-24(30)28(22-10-6-7-18(14-22)16-27)17-19-11-12-20-8-4-5-9-21(20)13-19/h4-6,8-14,18H,7,15,17H2,1-3H3
InChIKey
GIQNBZQTBHXCTK-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(3-cyanocyclohexa-1,5-dien-1-yl)-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.18927 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19655 213.6
[M+Na]+ 453.17849 219.1
[M-H]- 429.18199 219.1
[M+NH4]+ 448.22309 222.3
[M+K]+ 469.15243 213.6
[M+H-H2O]+ 413.18653 198.0
[M+HCOO]- 475.18747 226.8
[M+CH3COO]- 489.20312 241.0
[M+Na-2H]- 451.16394 212.2
[M]+ 430.18872 210.2
[M]- 430.18982 210.2
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.