CID 4143343

Methyl4'-(4-amino-2-methyl-5-oxo-3-pentadecyl-3-pyrazolin-1-yl)-succinanilate

Structural Information

Molecular Formula
C30H48N4O4
SMILES
CCCCCCCCCCCCCCCC1=C(C(=O)N(N1C)C2=CC=C(C=C2)NC(=O)CCC(=O)OC)N
InChI
InChI=1S/C30H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-29(31)30(37)34(33(26)2)25-20-18-24(19-21-25)32-27(35)22-23-28(36)38-3/h18-21H,4-17,22-23,31H2,1-3H3,(H,32,35)
InChIKey
DKCJQRFZALDSMF-UHFFFAOYSA-N
Compound name
methyl 4-[4-(4-amino-2-methyl-5-oxo-3-pentadecylpyrazol-1-yl)anilino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.36755 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.37483 237.6
[M+Na]+ 551.35677 239.2
[M-H]- 527.36027 239.7
[M+NH4]+ 546.40137 241.8
[M+K]+ 567.33071 233.5
[M+H-H2O]+ 511.36481 226.1
[M+HCOO]- 573.36575 255.3
[M+CH3COO]- 587.38140 256.3
[M+Na-2H]- 549.34222 229.6
[M]+ 528.36700 245.6
[M]- 528.36810 245.6
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.