CID 5487163

88465-81-0

Structural Information

Molecular Formula
C16H24N4O4
SMILES
C1=CC(=CC=C1C[C@H](CC(=O)[C@H](CCCN=C(N)N)N)C(=O)O)O
InChI
InChI=1S/C16H24N4O4/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20)/t11-,13+/m1/s1
InChIKey
RRJCLYMGCZJLBQ-YPMHNXCESA-N
Compound name
(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

3
Patents

336.17975 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.18703 181.1
[M+Na]+ 359.16897 183.7
[M+NH4]+ 354.21357 183.2
[M+K]+ 375.14291 182.9
[M-H]- 335.17247 180.0
[M+Na-2H]- 357.15442 180.4
[M]+ 336.17920 180.0
[M]- 336.18030 180.0
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