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

2
Patents

173.11642 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.123696 141.5
[M+Na]+ 196.105638 145.4
[M-H]- 172.109144 140.7
[M+NH4]+ 191.150243 159.9
[M+K]+ 212.079578 145.9
[M+H-H2O]+ 156.113680 135.4
[M+HCOO]- 218.114621 163.6
[M+CH3COO]- 232.130271 189.0
[M+Na-2H]- 194.091086 141.2
[M]+ 173.11587142 137.3
[M]- 173.11696858 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