CID 505677

1,1-dimethylpropyl 4-[[4-(aminocarbonyl)-3-chlorophenyl](2-naphthylmethyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C27H27ClN2O5
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)Cl
InChI
InChI=1S/C27H27ClN2O5/c1-4-27(2,3)35-26(34)23(31)15-24(32)30(20-11-12-21(25(29)33)22(28)14-20)16-17-9-10-18-7-5-6-8-19(18)13-17/h5-14H,4,15-16H2,1-3H3,(H2,29,33)
InChIKey
QCBOXIXRGWHGIC-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[4-carbamoyl-3-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.16086 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.16814 217.2
[M+Na]+ 517.15008 220.8
[M-H]- 493.15358 224.6
[M+NH4]+ 512.19468 225.1
[M+K]+ 533.12402 217.6
[M+H-H2O]+ 477.15812 208.7
[M+HCOO]- 539.15906 230.4
[M+CH3COO]- 553.17471 248.0
[M+Na-2H]- 515.13553 215.5
[M]+ 494.16031 223.4
[M]- 494.16141 223.4
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.