CID 155802374

Mycosporine-glutamic acid-glycine

Structural Information

Molecular Formula
C15H22N2O9
SMILES
COC1=C(C[C@@](CC1=NCC(=O)O)(CO)O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C15H22N2O9/c1-26-13-9(16-6-12(21)22)4-15(25,7-18)5-10(13)17-8(14(23)24)2-3-11(19)20/h8,17-18,25H,2-7H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t8?,15-/m0/s1
InChIKey
WHVAUWFOKQSSAN-UOTNVTSPSA-N
Compound name
2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.13254 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.13982 178.5
[M+Na]+ 397.12176 180.3
[M-H]- 373.12526 175.6
[M+NH4]+ 392.16636 188.3
[M+K]+ 413.09570 180.5
[M+H-H2O]+ 357.12980 172.8
[M+HCOO]- 419.13074 192.5
[M+CH3COO]- 433.14639 214.8
[M+Na-2H]- 395.10721 176.4
[M]+ 374.13199 177.9
[M]- 374.13309 177.9
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.