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
3
Annotation Hits

0
References

122
Patents

367.1532 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.160476 186.2
[M+Na]+ 390.142418 190.9
[M-H]- 366.145924 190.1
[M+NH4]+ 385.187023 196.7
[M+K]+ 406.116358 185.6
[M+H-H2O]+ 350.150460 177.1
[M+HCOO]- 412.151401 201.9
[M+CH3COO]- 426.167051 212.6
[M+Na-2H]- 388.127866 184.9
[M]+ 367.15265142 182.3
[M]- 367.15374858 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