PubChemLite - 1355683-15-6 (C25H35NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H35NO7/c1-17-22(33-24(30)19-16-26-20-12-9-8-11-18(19)20)15-21(27)25(32-17)31-14-10-6-4-2-3-5-7-13-23(28)29/h8-9,11-12,16-17,21-22,25-27H,2-7,10,13-15H2,1H3,(H,28,29)/t17-,21+,22+,25+/m0/s1

InChIKey

FVKMIXWYNVQFGG-DZBFJFRRSA-N

Compound name

10-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxydecanoic 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]+	462.24864	212.2
[M+Na]+	484.23058	214.2
[M-H]-	460.23408	213.7
[M+NH4]+	479.27518	218.2
[M+K]+	500.20452	210.9
[M+H-H2O]+	444.23862	203.5
[M+HCOO]-	506.23956	223.1
[M+CH3COO]-	520.25521	228.1
[M+Na-2H]-	482.21603	208.1
[M]+	461.24081	216.2
[M]-	461.24191	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.24864

212.2

[M+Na]+

484.23058

214.2

[M-H]-

460.23408

213.7

[M+NH4]+

479.27518

218.2

[M+K]+

500.20452

210.9

[M+H-H2O]+

444.23862

203.5

[M+HCOO]-

506.23956

223.1

[M+CH3COO]-

520.25521

228.1

[M+Na-2H]-

482.21603

208.1

[M]+

461.24081

216.2

[M]-

461.24191

216.2

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

1355683-15-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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