CID 9750

L-citrulline

Structural Information

Molecular Formula
C6H13N3O3
SMILES
C(C[C@@H](C(=O)O)N)CNC(=O)N
InChI
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
InChIKey
RHGKLRLOHDJJDR-BYPYZUCNSA-N
Compound name
(2S)-2-amino-5-(carbamoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6069
References

106571
Patents

175.09569 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.102966 138.7
[M+Na]+ 198.084908 142.7
[M-H]- 174.088414 136.5
[M+NH4]+ 193.129513 156.2
[M+K]+ 214.058848 142.5
[M+H-H2O]+ 158.092950 132.5
[M+HCOO]- 220.093891 160.8
[M+CH3COO]- 234.109541 184.9
[M+Na-2H]- 196.070356 139.8
[M]+ 175.09514142 134.3
[M]- 175.09623858 134.3
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