CID 54689279

1,1,2-trimethylpropyl (z)-4-[n-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2-hydroxy-4-oxo-but-2-enoate

Structural Information

Molecular Formula
C26H30Cl2N2O5
SMILES
CC(C)C(C)(C)OC(=O)/C(=C/C(=O)N(CC1=CC(=C(C=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)N(C)C)/O
InChI
InChI=1S/C26H30Cl2N2O5/c1-16(2)26(3,4)35-25(34)22(31)14-23(32)30(15-17-7-12-20(27)21(28)13-17)19-10-8-18(9-11-19)24(33)29(5)6/h7-14,16,31H,15H2,1-6H3/b22-14-
InChIKey
HQRWKCDXIKUUDA-HMAPJEAMSA-N
Compound name
2,3-dimethylbutan-2-yl (Z)-4-[N-[(3,4-dichlorophenyl)methyl]-4-(dimethylcarbamoyl)anilino]-2-hydroxy-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1532 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16048 216.9
[M+Na]+ 543.14242 220.4
[M-H]- 519.14592 224.2
[M+NH4]+ 538.18702 224.5
[M+K]+ 559.11636 217.8
[M+H-H2O]+ 503.15046 210.6
[M+HCOO]- 565.15140 225.5
[M+CH3COO]- 579.16705 251.4
[M+Na-2H]- 541.12787 211.4
[M]+ 520.15265 225.8
[M]- 520.15375 225.8
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.