CID 3012870

.beta.-d-glucopyranoside, phenyl 6-[[2-(acetylamino)-3-methyl-1-oxobutyl]amino]-6-deoxy-4-o-benzyl-3-o-(phenylmethyl)-

Structural Information

Molecular Formula
C33H40N2O7
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)OCC4=CC=CC=C4)NC(=O)C
InChI
InChI=1S/C33H40N2O7/c1-22(2)28(35-23(3)36)32(38)34-19-27-30(39-20-24-13-7-4-8-14-24)31(40-21-25-15-9-5-10-16-25)29(37)33(42-27)41-26-17-11-6-12-18-26/h4-18,22,27-31,33,37H,19-21H2,1-3H3,(H,34,38)(H,35,36)/t27-,28?,29-,30-,31-,33-/m1/s1
InChIKey
KDZCBGNQXNTXRQ-CHVKICJOSA-N
Compound name
2-acetamido-N-[[(2R,3R,4R,5R,6S)-5-hydroxy-6-phenoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.28357 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29085 240.8
[M+Na]+ 599.27279 237.7
[M-H]- 575.27629 250.0
[M+NH4]+ 594.31739 239.6
[M+K]+ 615.24673 237.1
[M+H-H2O]+ 559.28083 227.8
[M+HCOO]- 621.28177 253.7
[M+CH3COO]- 635.29742 260.1
[M+Na-2H]- 597.25824 235.8
[M]+ 576.28302 241.3
[M]- 576.28412 241.3
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.