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]+ 303.15508 166.8
[M+Na]+ 325.13702 170.5
[M-H]- 301.14052 165.2
[M+NH4]+ 320.18162 180.6
[M+K]+ 341.11096 169.1
[M+H-H2O]+ 285.14506 161.3
[M+HCOO]- 347.14600 183.4
[M+CH3COO]- 361.16165 203.1
[M+Na-2H]- 323.12247 166.5
[M]+ 302.14725 164.7
[M]- 302.14835 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.