CID 21773596

Mycosporine-methylamine-threonine

Structural Information

Molecular Formula
C13H22N2O6
SMILES
CC(C(C(=O)O)NC1=C(C(=NC)CC(C1)(CO)O)OC)O
InChI
InChI=1S/C13H22N2O6/c1-7(17)10(12(18)19)15-9-5-13(20,6-16)4-8(14-2)11(9)21-3/h7,10,15-17,20H,4-6H2,1-3H3,(H,18,19)
InChIKey
BKSSMZDJVQTETM-UHFFFAOYSA-N
Compound name
3-hydroxy-2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-methyliminocyclohexen-1-yl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

302.1478 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.155076 166.9
[M+Na]+ 325.137018 170.4
[M-H]- 301.140524 166.0
[M+NH4]+ 320.181623 181.0
[M+K]+ 341.110958 170.0
[M+H-H2O]+ 285.145060 161.7
[M+HCOO]- 347.146001 183.2
[M+CH3COO]- 361.161651 203.9
[M+Na-2H]- 323.122466 166.4
[M]+ 302.14725142 165.1
[M]- 302.14834858 165.1
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