PubChemLite - 1355683-47-4 (C29H43NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H43NO8/c1-20-26(38-28(35)23-19-30-24-15-11-10-14-22(23)24)18-25(32)29(37-20)36-16-12-8-6-4-2-3-5-7-9-13-21(31)17-27(33)34/h10-11,14-15,19-21,25-26,29-32H,2-9,12-13,16-18H2,1H3,(H,33,34)/t20-,21+,25+,26+,29+/m0/s1

InChIKey

LXVPUPUKAHIWDZ-STNUDKPESA-N

Compound name

(3R)-3-hydroxy-14-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxytetradecanoic 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]+	534.30618	231.2
[M+Na]+	556.28812	230.1
[M-H]-	532.29162	230.5
[M+NH4]+	551.33272	233.1
[M+K]+	572.26206	227.0
[M+H-H2O]+	516.29616	222.1
[M+HCOO]-	578.29710	238.3
[M+CH3COO]-	592.31275	240.8
[M+Na-2H]-	554.27357	224.0
[M]+	533.29835	235.5
[M]-	533.29945	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.30618

231.2

[M+Na]+

556.28812

230.1

[M-H]-

532.29162

230.5

[M+NH4]+

551.33272

233.1

[M+K]+

572.26206

227.0

[M+H-H2O]+

516.29616

222.1

[M+HCOO]-

578.29710

238.3

[M+CH3COO]-

592.31275

240.8

[M+Na-2H]-

554.27357

224.0

[M]+

533.29835

235.5

[M]-

533.29945

235.5

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

1355683-47-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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