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]+ 543.30648 235.1
[M+Na]+ 565.28842 232.3
[M-H]- 541.29192 241.6
[M+NH4]+ 560.33302 236.1
[M+K]+ 581.26236 232.7
[M+H-H2O]+ 525.29646 223.9
[M+HCOO]- 587.29740 247.1
[M+CH3COO]- 601.31305 256.3
[M+Na-2H]- 563.27387 228.0
[M]+ 542.29865 237.1
[M]- 542.29975 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.