CID 12799408

(3s,4r,5r)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H](C(O2)Cl)OCC3=CC=CC=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C26H27ClO4/c27-26-25(30-18-22-14-8-3-9-15-22)24(29-17-21-12-6-2-7-13-21)23(31-26)19-28-16-20-10-4-1-5-11-20/h1-15,23-26H,16-19H2/t23-,24-,25+,26?/m1/s1

InChIKey

YBBDIXWREGHZRM-DYXQDRAXSA-N

Compound name

(3S,4R,5R)-2-chloro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 25
Patents: 438.1598 Da
Monoisotopic Mass: 4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	439.16708	207.6
[M+Na]+	461.14902	212.6
[M-H]-	437.15252	219.7
[M+NH4]+	456.19362	217.3
[M+K]+	477.12296	207.5
[M+H-H2O]+	421.15706	197.4
[M+HCOO]-	483.15800	223.4
[M+CH3COO]-	497.17365	216.5
[M+Na-2H]-	459.13447	206.8
[M]+	438.15925	212.9
[M]-	438.16035	212.9

Literature stripe

Patent stripe