PubChemLite - 1355682-99-3 (C25H33NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H33NO7/c1-16(10-6-4-3-5-7-13-23(28)29)31-25-21(27)14-22(17(2)32-25)33-24(30)19-15-26-20-12-9-8-11-18(19)20/h7-9,11-13,15-17,21-22,25-27H,3-6,10,14H2,1-2H3,(H,28,29)/b13-7+/t16-,17+,21-,22-,25-/m1/s1

InChIKey

USUOYFVGXSARBX-PHFSXSHVSA-N

Compound name

(E,9R)-9-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydec-2-enoic 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]+	460.23298	211.7
[M+Na]+	482.21492	213.7
[M-H]-	458.21842	213.3
[M+NH4]+	477.25952	217.7
[M+K]+	498.18886	210.5
[M+H-H2O]+	442.22296	203.4
[M+HCOO]-	504.22390	221.8
[M+CH3COO]-	518.23955	227.9
[M+Na-2H]-	480.20037	206.5
[M]+	459.22515	214.3
[M]-	459.22625	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.23298

211.7

[M+Na]+

482.21492

213.7

[M-H]-

458.21842

213.3

[M+NH4]+

477.25952

217.7

[M+K]+

498.18886

210.5

[M+H-H2O]+

442.22296

203.4

[M+HCOO]-

504.22390

221.8

[M+CH3COO]-

518.23955

227.9

[M+Na-2H]-

480.20037

206.5

[M]+

459.22515

214.3

[M]-

459.22625

214.3

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

1355682-99-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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