CID 3012868

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

Structural Information

Molecular Formula
C29H40N2O7
SMILES
CCCO[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/C29H40N2O7/c1-5-16-35-26-23(17-30-28(34)24(19(2)3)31-20(4)32)38-29(37-22-14-10-7-11-15-22)25(33)27(26)36-18-21-12-8-6-9-13-21/h6-15,19,23-27,29,33H,5,16-18H2,1-4H3,(H,30,34)(H,31,32)/t23-,24?,25-,26-,27-,29-/m1/s1
InChIKey
MLAZVHMELORYBV-SLFGAKGKSA-N
Compound name
2-acetamido-N-[[(2R,3R,4R,5R,6S)-5-hydroxy-6-phenoxy-4-phenylmethoxy-3-propoxyoxan-2-yl]methyl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.28357 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.29085 231.0
[M+Na]+ 551.27279 228.9
[M-H]- 527.27629 237.6
[M+NH4]+ 546.31739 232.6
[M+K]+ 567.24673 228.8
[M+H-H2O]+ 511.28083 219.6
[M+HCOO]- 573.28177 244.3
[M+CH3COO]- 587.29742 252.5
[M+Na-2H]- 549.25824 225.4
[M]+ 528.28302 233.1
[M]- 528.28412 233.1
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.