PubChemLite - 1355681-35-4 (C24H33NO7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C24H33NO7/c1-16-21(32-23(29)18-15-25-19-11-8-7-10-17(18)19)14-20(26)24(31-16)30-13-9-5-3-2-4-6-12-22(27)28/h7-8,10-11,15-16,20-21,24-26H,2-6,9,12-14H2,1H3,(H,27,28)/t16-,20+,21+,24+/m0/s1

InChIKey

LAOIIVMDNNIKFB-IAPYZZODSA-N

Compound name

9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxynonanoic 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]+	448.23298	207.8
[M+Na]+	470.21492	210.3
[M-H]-	446.21842	209.5
[M+NH4]+	465.25952	214.4
[M+K]+	486.18886	207.2
[M+H-H2O]+	430.22296	199.3
[M+HCOO]-	492.22390	219.1
[M+CH3COO]-	506.23955	225.2
[M+Na-2H]-	468.20037	204.2
[M]+	447.22515	211.5
[M]-	447.22625	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.23298

207.8

[M+Na]+

470.21492

210.3

[M-H]-

446.21842

209.5

[M+NH4]+

465.25952

214.4

[M+K]+

486.18886

207.2

[M+H-H2O]+

430.22296

199.3

[M+HCOO]-

492.22390

219.1

[M+CH3COO]-

506.23955

225.2

[M+Na-2H]-

468.20037

204.2

[M]+

447.22515

211.5

[M]-

447.22625

211.5

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

1355681-35-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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