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]+ 303.15508 166.9
[M+Na]+ 325.13702 170.4
[M-H]- 301.14052 166.0
[M+NH4]+ 320.18162 181.0
[M+K]+ 341.11096 170.0
[M+H-H2O]+ 285.14506 161.7
[M+HCOO]- 347.14600 183.2
[M+CH3COO]- 361.16165 203.9
[M+Na-2H]- 323.12247 166.4
[M]+ 302.14725 165.1
[M]- 302.14835 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