PubChemLite - Dtxsid001114161 (C22H29NO10)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C22H29NO10/c1-6-28-22(27)23-11-16-7-9-17(10-8-16)33-21-20(32-15(5)26)19(31-14(4)25)18(12(2)29-21)30-13(3)24/h7-10,12,18-21H,6,11H2,1-5H3,(H,23,27)/t12-,18-,19+,20+,21-/m0/s1

InChIKey

GTQXJGMYZPFFKR-CDEOHPBMSA-N

Compound name

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[4-[(ethoxycarbonylamino)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]+	468.18642	204.9
[M+Na]+	490.16836	207.4
[M-H]-	466.17186	211.3
[M+NH4]+	485.21296	211.0
[M+K]+	506.14230	210.5
[M+H-H2O]+	450.17640	195.8
[M+HCOO]-	512.17734	221.0
[M+CH3COO]-	526.19299	237.8
[M+Na-2H]-	488.15381	200.8
[M]+	467.17859	213.3
[M]-	467.17969	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.18642

204.9

[M+Na]+

490.16836

207.4

[M-H]-

466.17186

211.3

[M+NH4]+

485.21296

211.0

[M+K]+

506.14230

210.5

[M+H-H2O]+

450.17640

195.8

[M+HCOO]-

512.17734

221.0

[M+CH3COO]-

526.19299

237.8

[M+Na-2H]-

488.15381

200.8

[M]+

467.17859

213.3

[M]-

467.17969

213.3

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

Dtxsid001114161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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