CID 92135961

Mycosporine-glycine-alanine

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₇

SMILES

CC(C(=O)O)NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC

InChI

InChI=1S/C13H20N2O7/c1-7(12(19)20)15-9-4-13(21,6-16)3-8(11(9)22-2)14-5-10(17)18/h7,15-16,21H,3-6H2,1-2H3,(H,17,18)(H,19,20)

InChIKey

IUGTVNYHWGTIBG-UHFFFAOYSA-N

Compound name

2-[[3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 316.12704 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.134316	167.4
[M+Na]+	339.116258	171.0
[M-H]-	315.119764	166.4
[M+NH4]+	334.160863	180.7
[M+K]+	355.090198	170.6
[M+H-H2O]+	299.124300	162.0
[M+HCOO]-	361.125241	184.0
[M+CH3COO]-	375.140891	205.6
[M+Na-2H]-	337.101706	167.2
[M]+	316.12649142	166.4
[M]-	316.12758858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe