PubChemLite - 1355681-28-5 (C22H29NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/t13-,14+,18-,19-,22-/m1/s1

InChIKey

YRHZEQFAUQVVIS-FAVIALCLSA-N

Compound name

(6R)-6-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyheptanoic 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]+	420.20168	199.1
[M+Na]+	442.18362	202.1
[M-H]-	418.18712	201.3
[M+NH4]+	437.22822	206.8
[M+K]+	458.15756	200.1
[M+H-H2O]+	402.19166	191.2
[M+HCOO]-	464.19260	210.1
[M+CH3COO]-	478.20825	220.4
[M+Na-2H]-	440.16907	195.4
[M]+	419.19385	201.5
[M]-	419.19495	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20168

199.1

[M+Na]+

442.18362

202.1

[M-H]-

418.18712

201.3

[M+NH4]+

437.22822

206.8

[M+K]+

458.15756

200.1

[M+H-H2O]+

402.19166

191.2

[M+HCOO]-

464.19260

210.1

[M+CH3COO]-

478.20825

220.4

[M+Na-2H]-

440.16907

195.4

[M]+

419.19385

201.5

[M]-

419.19495

201.5

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

1355681-28-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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