CID 3013099

1-(3,4-bis-benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-1h-imidazole-4,5-dicarboxylic acid dimethyl ester

Structural Information

Molecular Formula
C33H34N2O8
SMILES
COC(=O)C1=C(N(C=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C(=O)OC
InChI
InChI=1S/C33H34N2O8/c1-38-32(36)27-28(33(37)39-2)35(22-34-27)31-30(42-20-25-16-10-5-11-17-25)29(41-19-24-14-8-4-9-15-24)26(43-31)21-40-18-23-12-6-3-7-13-23/h3-17,22,26,29-31H,18-21H2,1-2H3/t26-,29-,30-,31-/m0/s1
InChIKey
OZSSOZLHJKACNQ-LKZKAFSPSA-N
Compound name
dimethyl 1-[(2S,3S,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.2315 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.23878 237.0
[M+Na]+ 609.22072 238.6
[M-H]- 585.22422 250.5
[M+NH4]+ 604.26532 237.7
[M+K]+ 625.19466 237.4
[M+H-H2O]+ 569.22876 224.6
[M+HCOO]- 631.22970 253.0
[M+CH3COO]- 645.24535 252.9
[M+Na-2H]- 607.20617 230.2
[M]+ 586.23095 244.5
[M]- 586.23205 244.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.