CID 171990363

Mycosporine-methylamine-serine

Structural Information

Molecular Formula
C11H18N2O5
SMILES
CN(CC(=O)O)C1=C(C(=N)CC(C1)(CO)O)OC
InChI
InChI=1S/C11H18N2O5/c1-13(5-9(15)16)8-4-11(17,6-14)3-7(12)10(8)18-2/h12,14,17H,3-6H2,1-2H3,(H,15,16)
InChIKey
MKXZUSFWRJZUNT-UHFFFAOYSA-N
Compound name
2-[[5-hydroxy-5-(hydroxymethyl)-3-imino-2-methoxycyclohexen-1-yl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.12158 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.128856 154.9
[M+Na]+ 281.110798 160.1
[M-H]- 257.114304 155.7
[M+NH4]+ 276.155403 171.7
[M+K]+ 297.084738 159.5
[M+H-H2O]+ 241.118840 149.8
[M+HCOO]- 303.119781 174.2
[M+CH3COO]- 317.135431 197.3
[M+Na-2H]- 279.096246 156.9
[M]+ 258.12103142 153.5
[M]- 258.12212858 153.5
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

No patent data available for this compound.