CID 3023436

Einecs 301-956-4

Structural Information

Molecular Formula
C36H47ClN4O7
SMILES
CC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)N3C=C(NC3=O)C(=O)OC)C(C)(C)C
InChI
InChI=1S/C36H47ClN4O7/c1-34(2,3)21-13-16-27(23(18-21)35(4,5)6)48-17-11-12-28(42)38-22-14-15-24(37)25(19-22)39-31(44)29(30(43)36(7,8)9)41-20-26(32(45)47-10)40-33(41)46/h13-16,18-20,29H,11-12,17H2,1-10H3,(H,38,42)(H,39,44)(H,40,46)
InChIKey
WKBYPAHBIDBSQC-UHFFFAOYSA-N
Compound name
methyl 3-[1-[2-chloro-5-[4-(2,4-ditert-butylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl]-2-oxo-1H-imidazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.31335 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32063 259.3
[M+Na]+ 705.30257 260.1
[M-H]- 681.30607 265.7
[M+NH4]+ 700.34717 257.5
[M+K]+ 721.27651 258.3
[M+H-H2O]+ 665.31061 251.0
[M+HCOO]- 727.31155 264.5
[M+CH3COO]- 741.32720 278.3
[M+Na-2H]- 703.28802 254.6
[M]+ 682.31280 268.1
[M]- 682.31390 268.1
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.