CID 155801625

2-amino-5-[[(5s)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid

Structural Information

Molecular Formula
C13H22N2O6
SMILES
COC1=C(C[C@](CC1=O)(CO)O)NCCCC(C(=O)O)N
InChI
InChI=1S/C13H22N2O6/c1-21-11-9(5-13(20,7-16)6-10(11)17)15-4-2-3-8(14)12(18)19/h8,15-16,20H,2-7,14H2,1H3,(H,18,19)/t8?,13-/m0/s1
InChIKey
AERJYLRVJRRKIZ-RLROJCQXSA-N
Compound name
2-amino-5-[[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1478 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.155076 166.8
[M+Na]+ 325.137018 170.5
[M-H]- 301.140524 165.2
[M+NH4]+ 320.181623 180.6
[M+K]+ 341.110958 169.1
[M+H-H2O]+ 285.145060 161.3
[M+HCOO]- 347.146001 183.4
[M+CH3COO]- 361.161651 203.1
[M+Na-2H]- 323.122466 166.5
[M]+ 302.14725142 164.7
[M]- 302.14834858 164.7
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

No patent data available for this compound.