CID 155802355

Mycosporine-glycine-valine

Structural Information

Molecular Formula
C15H24N2O7
SMILES
CC(C)C(C(=O)O)NC1=C(C(=NCC(=O)O)C[C@](C1)(CO)O)OC
InChI
InChI=1S/C15H24N2O7/c1-8(2)12(14(21)22)17-10-5-15(23,7-18)4-9(13(10)24-3)16-6-11(19)20/h8,12,17-18,23H,4-7H2,1-3H3,(H,19,20)(H,21,22)/t12?,15-/m0/s1
InChIKey
RVCTZYMUZRHBSJ-CVRLYYSRSA-N
Compound name
2-[[(5R)-3-(carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.15836 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16564 176.2
[M+Na]+ 367.14758 178.7
[M-H]- 343.15108 174.9
[M+NH4]+ 362.19218 188.4
[M+K]+ 383.12152 178.7
[M+H-H2O]+ 327.15562 170.8
[M+HCOO]- 389.15656 191.2
[M+CH3COO]- 403.17221 212.5
[M+Na-2H]- 365.13303 173.9
[M]+ 344.15781 175.3
[M]- 344.15891 175.3
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.