CID 3012869

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

Structural Information

Molecular Formula
C30H42N2O7
SMILES
CC(C)CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)O)OC3=CC=CC=C3)CNC(=O)C(C(C)C)NC(=O)C
InChI
InChI=1S/C30H42N2O7/c1-19(2)17-36-27-24(16-31-29(35)25(20(3)4)32-21(5)33)39-30(38-23-14-10-7-11-15-23)26(34)28(27)37-18-22-12-8-6-9-13-22/h6-15,19-20,24-28,30,34H,16-18H2,1-5H3,(H,31,35)(H,32,33)/t24-,25?,26-,27-,28-,30-/m1/s1
InChIKey
WKANPZSWKCGSBK-ROFXNBHUSA-N
Compound name
2-acetamido-N-[[(2R,3R,4R,5R,6S)-5-hydroxy-3-(2-methylpropoxy)-6-phenoxy-4-phenylmethoxyoxan-2-yl]methyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2992 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.306476 235.1
[M+Na]+ 565.288418 232.3
[M-H]- 541.291924 241.6
[M+NH4]+ 560.333023 236.1
[M+K]+ 581.262358 232.7
[M+H-H2O]+ 525.296460 223.9
[M+HCOO]- 587.297401 247.1
[M+CH3COO]- 601.313051 256.3
[M+Na-2H]- 563.273866 228.0
[M]+ 542.29865142 237.1
[M]- 542.29974858 237.1
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.