PubChemLite - 4539-78-0 (C34H34O7)

Structural Information

Molecular Formula

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

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]+	555.23775	235.5
[M+Na]+	577.21969	232.3
[M-H]-	553.22319	243.4
[M+NH4]+	572.26429	235.6
[M+K]+	593.19363	229.6
[M+H-H2O]+	537.22773	222.0
[M+HCOO]-	599.22867	249.7
[M+CH3COO]-	613.24432	246.3
[M+Na-2H]-	575.20514	231.9
[M]+	554.22992	238.2
[M]-	554.23102	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.23775

235.5

[M+Na]+

577.21969

232.3

[M-H]-

553.22319

243.4

[M+NH4]+

572.26429

235.6

[M+K]+

593.19363

229.6

[M+H-H2O]+

537.22773

222.0

[M+HCOO]-

599.22867

249.7

[M+CH3COO]-

613.24432

246.3

[M+Na-2H]-

575.20514

231.9

[M]+

554.22992

238.2

[M]-

554.23102

238.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4539-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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