CID 505626

Tert-butyl 4-((4-chloro-3-nitrobenzyl){3-[(dimethylamino)carbonyl]phenyl}amino)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C24H26ClN3O7
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC(=C(C=C1)Cl)[N+](=O)[O-])C2=CC=CC(=C2)C(=O)N(C)C
InChI
InChI=1S/C24H26ClN3O7/c1-24(2,3)35-23(32)20(29)13-21(30)27(14-15-9-10-18(25)19(11-15)28(33)34)17-8-6-7-16(12-17)22(31)26(4)5/h6-12H,13-14H2,1-5H3
InChIKey
UMCGZMAOFYOPMA-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-[(4-chloro-3-nitrophenyl)methyl]-3-(dimethylcarbamoyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.14594 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.15322 213.9
[M+Na]+ 526.13516 215.8
[M-H]- 502.13866 222.5
[M+NH4]+ 521.17976 221.8
[M+K]+ 542.10910 211.8
[M+H-H2O]+ 486.14320 210.3
[M+HCOO]- 548.14414 230.8
[M+CH3COO]- 562.15979 243.5
[M+Na-2H]- 524.12061 213.5
[M]+ 503.14539 220.7
[M]- 503.14649 220.7
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.