PubChemLite - Sr-58878 (C20H22ClNO4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C[C@H]1NCC(C3=CC(=CC=C3)Cl)O)C=C(C=C2)OCC(=O)O

InChI

InChI=1S/C20H22ClNO4/c21-16-3-1-2-14(8-16)19(23)11-22-17-6-4-13-5-7-18(10-15(13)9-17)26-12-20(24)25/h1-3,5,7-8,10,17,19,22-23H,4,6,9,11-12H2,(H,24,25)/t17-,19?/m0/s1

InChIKey

PLYWAKPAFSZPAL-KKFHFHRHSA-N

Compound name

2-[[(7S)-7-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic 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]+	376.13103	184.7
[M+Na]+	398.11297	189.0
[M-H]-	374.11647	188.5
[M+NH4]+	393.15757	196.4
[M+K]+	414.08691	183.4
[M+H-H2O]+	358.12101	177.5
[M+HCOO]-	420.12195	196.4
[M+CH3COO]-	434.13760	215.1
[M+Na-2H]-	396.09842	185.8
[M]+	375.12320	184.9
[M]-	375.12430	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.13103

184.7

[M+Na]+

398.11297

189.0

[M-H]-

374.11647

188.5

[M+NH4]+

393.15757

196.4

[M+K]+

414.08691

183.4

[M+H-H2O]+

358.12101

177.5

[M+HCOO]-

420.12195

196.4

[M+CH3COO]-

434.13760

215.1

[M+Na-2H]-

396.09842

185.8

[M]+

375.12320

184.9

[M]-

375.12430

184.9

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

Sr-58878

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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