CID 65072

L-homocitrulline

Structural Information

Molecular Formula
C7H15N3O3
SMILES
C(CCNC(=O)N)C[C@@H](C(=O)O)N
InChI
InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
InChIKey
XIGSAGMEBXLVJJ-YFKPBYRVSA-N
Compound name
(2S)-2-amino-6-(carbamoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

154
References

10130
Patents

189.11134 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.118616 143.2
[M+Na]+ 212.100558 146.7
[M-H]- 188.104064 140.8
[M+NH4]+ 207.145163 160.1
[M+K]+ 228.074498 146.4
[M+H-H2O]+ 172.108600 136.8
[M+HCOO]- 234.109541 164.9
[M+CH3COO]- 248.125191 187.9
[M+Na-2H]- 210.086006 143.7
[M]+ 189.11079142 139.1
[M]- 189.11188858 139.1
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