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

200
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

literature stripe

Patent stripe

patents stripe