CID 22297200

1-(2-hydroxyphenylamino)-1-deoxy-beta-d-gentiobioside 1,2-carbamate

Structural Information

Molecular Formula
C19H25NO12
SMILES
C1=CC=C(C(=C1)N2C3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC2=O)O
InChI
InChI=1S/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2
InChIKey
UQUJYJFBLXCVJV-UHFFFAOYSA-N
Compound name
6,7-dihydroxy-3-(2-hydroxyphenyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.13766 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.14494 203.6
[M+Na]+ 482.12688 209.4
[M+NH4]+ 477.17148 204.1
[M+K]+ 498.10082 213.4
[M-H]- 458.13038 205.4
[M+Na-2H]- 480.11233 197.7
[M]+ 459.13711 204.1
[M]- 459.13821 204.1
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.