PubChemLite - Dtxsid601113959 (C21H27NO10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C21H27NO10/c1-11-17(29-12(2)23)18(30-13(3)24)19(31-14(4)25)20(28-11)32-16-8-6-15(7-9-16)10-22-21(26)27-5/h6-9,11,17-20H,10H2,1-5H3,(H,22,26)/t11-,17-,18+,19+,20-/m0/s1

InChIKey

LCQPFOZNYVLABG-FXCHBBSNSA-N

Compound name

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate

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]+	454.17076	200.3
[M+Na]+	476.15270	203.3
[M-H]-	452.15620	206.9
[M+NH4]+	471.19730	207.0
[M+K]+	492.12664	206.6
[M+H-H2O]+	436.16074	191.4
[M+HCOO]-	498.16168	216.8
[M+CH3COO]-	512.17733	234.9
[M+Na-2H]-	474.13815	196.7
[M]+	453.16293	208.4
[M]-	453.16403	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.17076

200.3

[M+Na]+

476.15270

203.3

[M-H]-

452.15620

206.9

[M+NH4]+

471.19730

207.0

[M+K]+

492.12664

206.6

[M+H-H2O]+

436.16074

191.4

[M+HCOO]-

498.16168

216.8

[M+CH3COO]-

512.17733

234.9

[M+Na-2H]-

474.13815

196.7

[M]+

453.16293

208.4

[M]-

453.16403

208.4

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

Dtxsid601113959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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