CID 5487158

85713-14-0

Structural Information

Molecular Formula
C16H24N4O3
SMILES
C1=CC=C(C=C1)C[C@H](CC(=O)[C@H](CCCN=C(N)N)N)C(=O)O
InChI
InChI=1S/C16H24N4O3/c17-13(7-4-8-20-16(18)19)14(21)10-12(15(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,22,23)(H4,18,19,20)/t12-,13+/m1/s1
InChIKey
FQRLGZIGRMSTAX-OLZOCXBDSA-N
Compound name
(2R,5S)-5-amino-2-benzyl-8-(diaminomethylideneamino)-4-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

180
Patents

320.18484 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.19212 178.9
[M+Na]+ 343.17406 179.1
[M-H]- 319.17756 179.7
[M+NH4]+ 338.21866 190.0
[M+K]+ 359.14800 177.6
[M+H-H2O]+ 303.18210 170.1
[M+HCOO]- 365.18304 199.4
[M+CH3COO]- 379.19869 219.0
[M+Na-2H]- 341.15951 175.4
[M]+ 320.18429 174.1
[M]- 320.18539 174.1
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