PubChemLite - 1355683-01-0 (C25H35NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H35NO7/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/h8-9,11-12,15-17,21-22,25-27H,3-7,10,13-14H2,1-2H3,(H,28,29)/t16-,17+,21-,22-,25-/m1/s1

InChIKey

IKCBQQSZKXPNLW-BPCUIQQOSA-N

Compound name

(9R)-9-[(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	212.5
[M+Na]+	484.23058	214.1
[M-H]-	460.23408	214.0
[M+NH4]+	479.27518	218.4
[M+K]+	500.20452	211.5
[M+H-H2O]+	444.23862	204.1
[M+HCOO]-	506.23956	222.4
[M+CH3COO]-	520.25521	229.1
[M+Na-2H]-	482.21603	207.2
[M]+	461.24081	215.9
[M]-	461.24191	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.24864

212.5

[M+Na]+

484.23058

214.1

[M-H]-

460.23408

214.0

[M+NH4]+

479.27518

218.4

[M+K]+

500.20452

211.5

[M+H-H2O]+

444.23862

204.1

[M+HCOO]-

506.23956

222.4

[M+CH3COO]-

520.25521

229.1

[M+Na-2H]-

482.21603

207.2

[M]+

461.24081

215.9

[M]-

461.24191

215.9

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

1355683-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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