PubChemLite - 1355682-92-6 (C21H27NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H27NO7/c1-12(6-5-9-19(24)25)27-21-17(23)10-18(13(2)28-21)29-20(26)15-11-22-16-8-4-3-7-14(15)16/h3-4,7-8,11-13,17-18,21-23H,5-6,9-10H2,1-2H3,(H,24,25)/t12-,13+,17-,18-,21-/m1/s1

InChIKey

AHNZPQNYGMNACV-PNNYZDKCSA-N

Compound name

(5R)-5-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyhexanoic 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]+	406.18602	194.6
[M+Na]+	428.16796	198.1
[M-H]-	404.17146	197.0
[M+NH4]+	423.21256	202.9
[M+K]+	444.14190	196.2
[M+H-H2O]+	388.17600	186.9
[M+HCOO]-	450.17694	205.9
[M+CH3COO]-	464.19259	217.6
[M+Na-2H]-	426.15341	191.4
[M]+	405.17819	196.7
[M]-	405.17929	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18602

194.6

[M+Na]+

428.16796

198.1

[M-H]-

404.17146

197.0

[M+NH4]+

423.21256

202.9

[M+K]+

444.14190

196.2

[M+H-H2O]+

388.17600

186.9

[M+HCOO]-

450.17694

205.9

[M+CH3COO]-

464.19259

217.6

[M+Na-2H]-

426.15341

191.4

[M]+

405.17819

196.7

[M]-

405.17929

196.7

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

1355682-92-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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