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

literature stripe

Patent stripe

patents stripe