CID 146414

Histargin

Structural Information

Molecular Formula
C14H25N7O4
SMILES
C1=C(NC=N1)C[C@@H](C(=O)O)NCCN[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C14H25N7O4/c15-14(16)20-3-1-2-10(12(22)23)18-4-5-19-11(13(24)25)6-9-7-17-8-21-9/h7-8,10-11,18-19H,1-6H2,(H,17,21)(H,22,23)(H,24,25)(H4,15,16,20)/t10-,11-/m0/s1
InChIKey
LLPMPMKLOHAIMY-QWRGUYRKSA-N
Compound name
(2S)-2-[2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]ethylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

355.1968 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20408 180.5
[M+Na]+ 378.18602 179.0
[M+NH4]+ 373.23062 180.2
[M+K]+ 394.15996 182.4
[M-H]- 354.18952 176.9
[M+Na-2H]- 376.17147 178.0
[M]+ 355.19625 177.7
[M]- 355.19735 177.7
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