CID 3084726

Neocitrullamon

Structural Information

Molecular Formula
C20H21N3O4
SMILES
C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CCCC(C(=O)O)N)C3=CC=CC=C3
InChI
InChI=1S/C20H21N3O4/c21-16(17(24)25)12-7-13-23-18(26)20(22-19(23)27,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13,21H2,(H,22,27)(H,24,25)
InChIKey
PAJBBDCZSMDSFL-UHFFFAOYSA-N
Compound name
2-amino-5-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

96
Patents

367.1532 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 186.2
[M+Na]+ 390.14242 190.9
[M-H]- 366.14592 190.1
[M+NH4]+ 385.18702 196.7
[M+K]+ 406.11636 185.6
[M+H-H2O]+ 350.15046 177.1
[M+HCOO]- 412.15140 201.9
[M+CH3COO]- 426.16705 212.6
[M+Na-2H]- 388.12787 184.9
[M]+ 367.15265 182.3
[M]- 367.15375 182.3
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

patents stripe