CID 14444486

Mycosporine glycine

Structural Information

Molecular Formula
C10H15NO6
SMILES
COC1=C(C[C@](CC1=O)(CO)O)NCC(=O)O
InChI
InChI=1S/C10H15NO6/c1-17-9-6(11-4-8(14)15)2-10(16,5-12)3-7(9)13/h11-12,16H,2-5H2,1H3,(H,14,15)/t10-/m0/s1
InChIKey
XZQILKYKJYHEHD-JTQLQIEISA-N
Compound name
2-[[(5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

117
Patents

245.08994 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.09722 149.7
[M+Na]+ 268.07916 155.9
[M-H]- 244.08266 149.3
[M+NH4]+ 263.12376 166.7
[M+K]+ 284.05310 154.6
[M+H-H2O]+ 228.08720 145.1
[M+HCOO]- 290.08814 168.0
[M+CH3COO]- 304.10379 188.0
[M+Na-2H]- 266.06461 152.8
[M]+ 245.08939 149.0
[M]- 245.09049 149.0
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.