CID 3012866

.beta.-d-glucopyranoside, phenyl 6-[[2-(acetylamino)-3-methyl-1-oxobutyl]amino]-6-deoxy-3-o-(phenylmethyl)-

Structural Information

Molecular Formula
C26H34N2O7
SMILES
CC(C)C(C(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2)O)OCC3=CC=CC=C3)O)NC(=O)C
InChI
InChI=1S/C26H34N2O7/c1-16(2)21(28-17(3)29)25(32)27-14-20-22(30)24(33-15-18-10-6-4-7-11-18)23(31)26(35-20)34-19-12-8-5-9-13-19/h4-13,16,20-24,26,30-31H,14-15H2,1-3H3,(H,27,32)(H,28,29)/t20-,21?,22-,23-,24+,26-/m1/s1
InChIKey
XVQYTHQXOOEHTO-DKYBZROHSA-N
Compound name
2-acetamido-N-[[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-phenoxy-4-phenylmethoxyoxan-2-yl]methyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2366 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.243876 217.8
[M+Na]+ 509.225818 216.6
[M-H]- 485.229324 223.7
[M+NH4]+ 504.270423 220.5
[M+K]+ 525.199758 216.3
[M+H-H2O]+ 469.233860 207.2
[M+HCOO]- 531.234801 230.7
[M+CH3COO]- 545.250451 242.1
[M+Na-2H]- 507.211266 213.3
[M]+ 486.23605142 217.3
[M]- 486.23714858 217.3
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.