CID 171990409

Mycosporine-glutaminol-glucoside

Structural Information

Molecular Formula
C19H32N2O11
SMILES
COC1=C(CC(CC1=O)(CO)O)NC(CCC(=O)N)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C19H32N2O11/c1-30-17-10(4-19(29,8-23)5-11(17)24)21-9(2-3-13(20)25)7-31-18-16(28)15(27)14(26)12(6-22)32-18/h9,12,14-16,18,21-23,26-29H,2-8H2,1H3,(H2,20,25)/t9?,12-,14-,15+,16-,18-,19?/m1/s1
InChIKey
QZRLOEMSFJRXLA-HGFOIEFOSA-N
Compound name
4-[[5-hydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-yl]amino]-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.20062 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.20790 202.1
[M+Na]+ 487.18984 202.2
[M-H]- 463.19334 199.7
[M+NH4]+ 482.23444 205.6
[M+K]+ 503.16378 203.4
[M+H-H2O]+ 447.19788 195.2
[M+HCOO]- 509.19882 208.8
[M+CH3COO]- 523.21447 232.3
[M+Na-2H]- 485.17529 197.6
[M]+ 464.20007 200.1
[M]- 464.20117 200.1
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.