CID 101450154

Mycosporine-alanine

Structural Information

Molecular Formula
C11H17NO6
SMILES
CC(C(=O)O)NC1=C(C(=O)CC(C1)(CO)O)OC
InChI
InChI=1S/C11H17NO6/c1-6(10(15)16)12-7-3-11(17,5-13)4-8(14)9(7)18-2/h6,12-13,17H,3-5H2,1-2H3,(H,15,16)
InChIKey
OXYVYRPLIHACJY-UHFFFAOYSA-N
Compound name
2-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1056 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.11288 154.3
[M+Na]+ 282.09482 159.8
[M-H]- 258.09832 153.8
[M+NH4]+ 277.13942 170.7
[M+K]+ 298.06876 159.0
[M+H-H2O]+ 242.10286 149.8
[M+HCOO]- 304.10380 171.3
[M+CH3COO]- 318.11945 192.0
[M+Na-2H]- 280.08027 155.7
[M]+ 259.10505 153.3
[M]- 259.10615 153.3
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.