CID 505666

1,1-dimethylpropyl 4-[{4-[(dimethylamino)carbonyl]phenyl}(2-naphthylmethyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C29H32N2O5
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=C(C=C3)C(=O)N(C)C
InChI
InChI=1S/C29H32N2O5/c1-6-29(2,3)36-28(35)25(32)18-26(33)31(24-15-13-22(14-16-24)27(34)30(4)5)19-20-11-12-21-9-7-8-10-23(21)17-20/h7-17H,6,18-19H2,1-5H3
InChIKey
AXJGCYFBQWTKBV-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[4-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.2311 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.23838 219.2
[M+Na]+ 511.22032 220.3
[M-H]- 487.22382 227.7
[M+NH4]+ 506.26492 226.8
[M+K]+ 527.19426 219.8
[M+H-H2O]+ 471.22836 209.0
[M+HCOO]- 533.22930 237.0
[M+CH3COO]- 547.24495 252.0
[M+Na-2H]- 509.20577 217.8
[M]+ 488.23055 224.9
[M]- 488.23165 224.9
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.