CID 23427657

Mycosporine-2-glycine

Structural Information

Molecular Formula
C12H18N2O7
SMILES
COC1=C(CC(CC1=NCC(=O)O)(CO)O)NCC(=O)O
InChI
InChI=1S/C12H18N2O7/c1-21-11-7(13-4-9(16)17)2-12(20,6-15)3-8(11)14-5-10(18)19/h13,15,20H,2-6H2,1H3,(H,16,17)(H,18,19)
InChIKey
NCZZDMCBYGVEGP-UHFFFAOYSA-N
Compound name
2-[[3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

1
Patents

302.1114 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11868 162.6
[M+Na]+ 325.10062 166.9
[M-H]- 301.10412 161.8
[M+NH4]+ 320.14522 176.6
[M+K]+ 341.07456 166.1
[M+H-H2O]+ 285.10866 157.2
[M+HCOO]- 347.10960 180.6
[M+CH3COO]- 361.12525 201.6
[M+Na-2H]- 323.08607 164.2
[M]+ 302.11085 161.9
[M]- 302.11195 161.9
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.