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

0
References

4
Patents

316.12704 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13432 167.4
[M+Na]+ 339.11626 171.0
[M-H]- 315.11976 166.4
[M+NH4]+ 334.16086 180.7
[M+K]+ 355.09020 170.6
[M+H-H2O]+ 299.12430 162.0
[M+HCOO]- 361.12524 184.0
[M+CH3COO]- 375.14089 205.6
[M+Na-2H]- 337.10171 167.2
[M]+ 316.12649 166.4
[M]- 316.12759 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe