Ns00117568 (C22H27NO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O[C@H](CCN)C3=CC=CC=C3

InChI

InChI=1S/C22H27NO8/c1-12-11-14(29-22-19(26)17(24)18(25)20(31-22)21(27)28)7-8-15(12)30-16(9-10-23)13-5-3-2-4-6-13/h2-8,11,16-20,22,24-26H,9-10,23H2,1H3,(H,27,28)/t16-,17+,18+,19-,20+,22?/m1/s1

InChIKey

OCYYTTFFKJKWEH-PEAWXGHCSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[(1R)-3-amino-1-phenylpropoxy]-3-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	434.180956	201.6
[M+Na]+	456.162898	203.9
[M-H]-	432.166404	205.8
[M+NH4]+	451.207503	205.9
[M+K]+	472.136838	202.7
[M+H-H2O]+	416.170940	192.1
[M+HCOO]-	478.171881	213.0
[M+CH3COO]-	492.187531	225.9
[M+Na-2H]-	454.148346	197.6
[M]+	433.17313142	200.3
[M]-	433.17422858	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.180956

201.6

[M+Na]+

456.162898

203.9

[M-H]-

432.166404

205.8

[M+NH4]+

451.207503

205.9

[M+K]+

472.136838

202.7

[M+H-H2O]+

416.170940

192.1

[M+HCOO]-

478.171881

213.0

[M+CH3COO]-

492.187531

225.9

[M+Na-2H]-

454.148346

197.6

[M]+

433.17313142

200.3

[M]-

433.17422858

200.3

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

Ns00117568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe