CID 505662

1,1-dimethylpropyl 4-[4-(methylsulfamoyl)-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C27H30N2O6S
SMILES
CCC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=C(C=C3)S(=O)(=O)NC
InChI
InChI=1S/C27H30N2O6S/c1-5-27(2,3)35-26(32)24(30)17-25(31)29(22-12-14-23(15-13-22)36(33,34)28-4)18-19-10-11-20-8-6-7-9-21(20)16-19/h6-16,28H,5,17-18H2,1-4H3
InChIKey
LBWVTVDVZDDNDE-UHFFFAOYSA-N
Compound name
2-methylbutan-2-yl 4-[4-(methylsulfamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.18246 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.18974 220.3
[M+Na]+ 533.17168 222.0
[M-H]- 509.17518 227.3
[M+NH4]+ 528.21628 226.8
[M+K]+ 549.14562 220.0
[M+H-H2O]+ 493.17972 210.8
[M+HCOO]- 555.18066 232.9
[M+CH3COO]- 569.19631 248.1
[M+Na-2H]- 531.15713 222.5
[M]+ 510.18191 227.2
[M]- 510.18301 227.2
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.