CID 3012867

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

Structural Information

Molecular Formula
C27H36N2O7
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)OC)NC(=O)C
InChI
InChI=1S/C27H36N2O7/c1-17(2)22(29-18(3)30)26(32)28-15-21-24(33-4)25(34-16-19-11-7-5-8-12-19)23(31)27(36-21)35-20-13-9-6-10-14-20/h5-14,17,21-25,27,31H,15-16H2,1-4H3,(H,28,32)(H,29,30)/t21-,22?,23-,24-,25-,27-/m1/s1
InChIKey
IJKBYHAGUOBEMX-UXHOALOJSA-N
Compound name
2-acetamido-N-[[(2R,3R,4R,5R,6S)-5-hydroxy-3-methoxy-6-phenoxy-4-phenylmethoxyoxan-2-yl]methyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.25226 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.25954 222.4
[M+Na]+ 523.24148 221.2
[M-H]- 499.24498 229.4
[M+NH4]+ 518.28608 225.2
[M+K]+ 539.21542 221.4
[M+H-H2O]+ 483.24952 211.3
[M+HCOO]- 545.25046 236.4
[M+CH3COO]- 559.26611 246.8
[M+Na-2H]- 521.22693 217.8
[M]+ 500.25171 223.9
[M]- 500.25281 223.9
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.