CID 3012863

.beta.-d-glucopyranoside, phenyl, 3,6-bis(2,2-dimethylpropanoate)

Structural Information

Molecular Formula
C22H32O8
SMILES
CC(C)(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC=C2)O)OC(=O)C(C)(C)C)O
InChI
InChI=1S/C22H32O8/c1-21(2,3)19(25)27-12-14-15(23)17(30-20(26)22(4,5)6)16(24)18(29-14)28-13-10-8-7-9-11-13/h7-11,14-18,23-24H,12H2,1-6H3/t14-,15-,16-,17+,18-/m1/s1
InChIKey
RJNMBOSYBRXMMR-HSFUPAIVSA-N
Compound name
[(2R,3R,4S,5R,6S)-4-(2,2-dimethylpropanoyloxy)-3,5-dihydroxy-6-phenoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.20972 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21700 197.6
[M+Na]+ 447.19894 200.5
[M-H]- 423.20244 201.5
[M+NH4]+ 442.24354 205.0
[M+K]+ 463.17288 201.6
[M+H-H2O]+ 407.20698 190.8
[M+HCOO]- 469.20792 207.9
[M+CH3COO]- 483.22357 223.1
[M+Na-2H]- 445.18439 197.4
[M]+ 424.20917 201.6
[M]- 424.21027 201.6
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.