PubChemLite - Niazimin (C18H25NO8)

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)O)O

InChI

InChI=1S/C18H25NO8/c1-4-24-18(23)19-9-12-5-7-13(8-6-12)27-17-15(22)14(21)16(10(2)25-17)26-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,23)/t10-,14-,15+,16-,17-/m0/s1

InChIKey

VMTHKXYSTHHGCH-DXJAZKPLSA-N

Compound name

[(2S,3R,4S,5R,6S)-6-[4-[(ethoxycarbonylamino)methyl]phenoxy]-4,5-dihydroxy-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]+	384.16530	187.6
[M+Na]+	406.14724	191.3
[M-H]-	382.15074	191.8
[M+NH4]+	401.19184	196.2
[M+K]+	422.12118	191.8
[M+H-H2O]+	366.15528	179.3
[M+HCOO]-	428.15622	203.2
[M+CH3COO]-	442.17187	217.9
[M+Na-2H]-	404.13269	185.9
[M]+	383.15747	190.8
[M]-	383.15857	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.16530

187.6

[M+Na]+

406.14724

191.3

[M-H]-

382.15074

191.8

[M+NH4]+

401.19184

196.2

[M+K]+

422.12118

191.8

[M+H-H2O]+

366.15528

179.3

[M+HCOO]-

428.15622

203.2

[M+CH3COO]-

442.17187

217.9

[M+Na-2H]-

404.13269

185.9

[M]+

383.15747

190.8

[M]-

383.15857

190.8

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

Niazimin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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