CID 138756215

Mycosporine glutaminol

Structural Information

Molecular Formula
C13H22N2O6
SMILES
COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)N)CO
InChI
InChI=1S/C13H22N2O6/c1-21-12-9(4-13(20,7-17)5-10(12)18)15-8(6-16)2-3-11(14)19/h8,15-17,20H,2-7H2,1H3,(H2,14,19)
InChIKey
BVWBDCIYHWDCRQ-UHFFFAOYSA-N
Compound name
5-hydroxy-4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1478 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15508 166.8
[M+Na]+ 325.13702 170.5
[M-H]- 301.14052 165.2
[M+NH4]+ 320.18162 180.6
[M+K]+ 341.11096 169.1
[M+H-H2O]+ 285.14506 161.3
[M+HCOO]- 347.14600 183.4
[M+CH3COO]- 361.16165 203.1
[M+Na-2H]- 323.12247 166.5
[M]+ 302.14725 164.7
[M]- 302.14835 164.7
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