CID 5271083

1h-pyrazolium, 3-[[[(1s,2e)-1-(3-amino-3-oxopropyl)-4-ethoxy-4-oxo-2-butenyl]amino]carbonyl]-5-(1,1-dimethylethyl)-2-(phenylmethyl)-

Structural Information

Molecular Formula
C24H33N4O4
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)C1=[N+](NC(=C1)C(C)(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C24H32N4O4/c1-5-32-22(30)14-12-18(11-13-21(25)29)26-23(31)19-15-20(24(2,3)4)27-28(19)16-17-9-7-6-8-10-17/h6-10,12,14-15,18H,5,11,13,16H2,1-4H3,(H3,25,26,29,31)/p+1/b14-12+/t18-/m0/s1
InChIKey
OCVBFKYCGBJBCK-SZEUEKNRSA-O
Compound name
ethyl (E,4S)-7-amino-4-[(2-benzyl-5-tert-butyl-1H-pyrazol-2-ium-3-carbonyl)amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

441.25018 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.25746 211.0
[M+Na]+ 464.23940 212.2
[M-H]- 440.24290 212.9
[M+NH4]+ 459.28400 217.1
[M+K]+ 480.21334 202.6
[M+H-H2O]+ 424.24744 204.2
[M+HCOO]- 486.24838 225.8
[M+CH3COO]- 500.26403 224.7
[M+Na-2H]- 462.22485 209.7
[M]+ 441.24963 209.8
[M]- 441.25073 209.8
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.