CID 656979

N-acetyl-l-citrulline

Structural Information

Molecular Formula
C8H15N3O4
SMILES
CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O
InChI
InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1
InChIKey
WMQMIOYQXNRROC-LURJTMIESA-N
Compound name
(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

152
Patents

217.10626 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.113536 149.3
[M+Na]+ 240.095478 152.5
[M-H]- 216.098984 147.4
[M+NH4]+ 235.140083 165.3
[M+K]+ 256.069418 152.8
[M+H-H2O]+ 200.103520 142.7
[M+HCOO]- 262.104461 170.8
[M+CH3COO]- 276.120111 193.2
[M+Na-2H]- 238.080926 149.3
[M]+ 217.10571142 146.7
[M]- 217.10680858 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe