CID 88500166

N-amidino-l-isoleucine

Structural Information

Molecular Formula
C7H15N3O2
SMILES
CC[C@H](C)[C@@H](C(=O)O)N=C(N)N
InChI
InChI=1S/C7H15N3O2/c1-3-4(2)5(6(11)12)10-7(8)9/h4-5H,3H2,1-2H3,(H,11,12)(H4,8,9,10)/t4-,5-/m0/s1
InChIKey
MOPYUHSPBLCKPD-WHFBIAKZSA-N
Compound name
(2S,3S)-2-(diaminomethylideneamino)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

173.11642 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12370 141.5
[M+Na]+ 196.10564 145.4
[M-H]- 172.10914 140.7
[M+NH4]+ 191.15024 159.9
[M+K]+ 212.07958 145.9
[M+H-H2O]+ 156.11368 135.4
[M+HCOO]- 218.11462 163.6
[M+CH3COO]- 232.13027 189.0
[M+Na-2H]- 194.09109 141.2
[M]+ 173.11587 137.3
[M]- 173.11697 137.3
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