CID 87960890

4539-78-0

Structural Information

Molecular Formula
C34H34O7
SMILES
C1=CC=C(C=C1)CO[C@@H](C=O)[C@H]([C@@H]([C@@H](C(=O)OCC2=CC=CC=C2)O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C34H34O7/c35-21-30(38-22-26-13-5-1-6-14-26)32(39-23-27-15-7-2-8-16-27)33(40-24-28-17-9-3-10-18-28)31(36)34(37)41-25-29-19-11-4-12-20-29/h1-21,30-33,36H,22-25H2/t30-,31-,32+,33+/m0/s1
InChIKey
PHIFEAMPNRVWOH-UYEZAFAQSA-N
Compound name
benzyl (2S,3R,4S,5R)-2-hydroxy-6-oxo-3,4,5-tris(phenylmethoxy)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

554.23047 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.23775 235.3
[M+Na]+ 577.21969 246.9
[M+NH4]+ 572.26429 239.1
[M+K]+ 593.19363 239.8
[M-H]- 553.22319 240.9
[M+Na-2H]- 575.20514 244.3
[M]+ 554.22992 238.3
[M]- 554.23102 238.3
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

patents stripe