PubChemLite - 1355681-30-9 (C24H33NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H33NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h7-8,10-11,14-16,20-21,24-26H,3-6,9,12-13H2,1-2H3,(H,27,28)/t15-,16+,20-,21-,24-/m1/s1

InChIKey

VGNCAEIQHDZOLI-JTCUFRKPSA-N

Compound name

(8R)-8-[(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	208.0
[M+Na]+	470.21492	210.1
[M-H]-	446.21842	209.8
[M+NH4]+	465.25952	214.5
[M+K]+	486.18886	207.7
[M+H-H2O]+	430.22296	199.8
[M+HCOO]-	492.22390	218.3
[M+CH3COO]-	506.23955	226.2
[M+Na-2H]-	468.20037	203.3
[M]+	447.22515	211.1
[M]-	447.22625	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.23298

208.0

[M+Na]+

470.21492

210.1

[M-H]-

446.21842

209.8

[M+NH4]+

465.25952

214.5

[M+K]+

486.18886

207.7

[M+H-H2O]+

430.22296

199.8

[M+HCOO]-

492.22390

218.3

[M+CH3COO]-

506.23955

226.2

[M+Na-2H]-

468.20037

203.3

[M]+

447.22515

211.1

[M]-

447.22625

211.1

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

1355681-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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