CID 101805382

Mycosporine hydroxyglutamicol

Structural Information

Molecular Formula
C13H21NO8
SMILES
COC1=C(CC(CC1=O)(CO)O)NC(CO)C(CC(=O)O)O
InChI
InChI=1S/C13H21NO8/c1-22-12-7(3-13(21,6-16)4-10(12)18)14-8(5-15)9(17)2-11(19)20/h8-9,14-17,21H,2-6H2,1H3,(H,19,20)
InChIKey
WAMMVUHUQUSYRL-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.1267 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.13398 168.4
[M+Na]+ 342.11592 171.4
[M-H]- 318.11942 164.5
[M+NH4]+ 337.16052 180.4
[M+K]+ 358.08986 170.7
[M+H-H2O]+ 302.12396 163.6
[M+HCOO]- 364.12490 180.9
[M+CH3COO]- 378.14055 199.7
[M+Na-2H]- 340.10137 167.0
[M]+ 319.12615 166.8
[M]- 319.12725 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.