PubChemLite - 1172614-86-6 (C24H33NO8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)C2=C(C3(CCC(CC3)OC)NC2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C24H33NO8/c1-12-4-5-13(2)15(10-12)17-21(24(25-22(17)30)8-6-14(31-3)7-9-24)33-23-20(29)19(28)18(27)16(11-26)32-23/h4-5,10,14,16,18-20,23,26-29H,6-9,11H2,1-3H3,(H,25,30)/t14?,16-,18-,19+,20-,23+,24?/m1/s1

InChIKey

UZUGTDHNHPYPHX-WUMYBWKZSA-N

Compound name

3-(2,5-dimethylphenyl)-8-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-azaspiro[4.5]dec-3-en-2-one

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]+	464.22788	210.2
[M+Na]+	486.20982	214.2
[M-H]-	462.21332	214.7
[M+NH4]+	481.25442	216.7
[M+K]+	502.18376	211.2
[M+H-H2O]+	446.21786	202.8
[M+HCOO]-	508.21880	215.9
[M+CH3COO]-	522.23445	227.2
[M+Na-2H]-	484.19527	204.1
[M]+	463.22005	206.6
[M]-	463.22115	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.22788

210.2

[M+Na]+

486.20982

214.2

[M-H]-

462.21332

214.7

[M+NH4]+

481.25442

216.7

[M+K]+

502.18376

211.2

[M+H-H2O]+

446.21786

202.8

[M+HCOO]-

508.21880

215.9

[M+CH3COO]-

522.23445

227.2

[M+Na-2H]-

484.19527

204.1

[M]+

463.22005

206.6

[M]-

463.22115

206.6

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

1172614-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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