PubChemLite - 1355683-38-3 (C24H33NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H33NO8/c1-15-21(33-23(30)18-14-25-19-10-6-5-9-17(18)19)13-20(27)24(32-15)31-11-7-3-2-4-8-16(26)12-22(28)29/h5-6,9-10,14-16,20-21,24-27H,2-4,7-8,11-13H2,1H3,(H,28,29)/t15-,16+,20+,21+,24+/m0/s1

InChIKey

HYGXRAVBIUWTNN-HIYLOANVSA-N

Compound name

(3R)-3-hydroxy-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]+	464.22788	209.6
[M+Na]+	486.20982	210.9
[M-H]-	462.21332	210.0
[M+NH4]+	481.25442	214.6
[M+K]+	502.18376	208.7
[M+H-H2O]+	446.21786	201.4
[M+HCOO]-	508.21880	218.5
[M+CH3COO]-	522.23445	226.6
[M+Na-2H]-	484.19527	204.9
[M]+	463.22005	212.4
[M]-	463.22115	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.22788

209.6

[M+Na]+

486.20982

210.9

[M-H]-

462.21332

210.0

[M+NH4]+

481.25442

214.6

[M+K]+

502.18376

208.7

[M+H-H2O]+

446.21786

201.4

[M+HCOO]-

508.21880

218.5

[M+CH3COO]-

522.23445

226.6

[M+Na-2H]-

484.19527

204.9

[M]+

463.22005

212.4

[M]-

463.22115

212.4

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

1355683-38-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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