PubChemLite - 1355682-96-0 (C23H31NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H31NO7/c1-14(8-4-3-5-11-21(26)27)29-23-19(25)12-20(15(2)30-23)31-22(28)17-13-24-18-10-7-6-9-16(17)18/h6-7,9-10,13-15,19-20,23-25H,3-5,8,11-12H2,1-2H3,(H,26,27)/t14-,15+,19-,20-,23-/m1/s1

InChIKey

WFTLFOBGVIIQCZ-JEFMMDONSA-N

Compound name

(7R)-7-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyoctanoic 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]+	434.21733	203.5
[M+Na]+	456.19927	206.1
[M-H]-	432.20277	205.5
[M+NH4]+	451.24387	210.7
[M+K]+	472.17321	203.9
[M+H-H2O]+	416.20731	195.5
[M+HCOO]-	478.20825	214.2
[M+CH3COO]-	492.22390	223.3
[M+Na-2H]-	454.18472	199.3
[M]+	433.20950	206.3
[M]-	433.21060	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.21733

203.5

[M+Na]+

456.19927

206.1

[M-H]-

432.20277

205.5

[M+NH4]+

451.24387

210.7

[M+K]+

472.17321

203.9

[M+H-H2O]+

416.20731

195.5

[M+HCOO]-

478.20825

214.2

[M+CH3COO]-

492.22390

223.3

[M+Na-2H]-

454.18472

199.3

[M]+

433.20950

206.3

[M]-

433.21060

206.3

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

1355682-96-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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