PubChemLite - N-indomethacyl-d,l-alanine (C22H21ClN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N[C@@H](C)C(=O)O

InChI

InChI=1S/C22H21ClN2O5/c1-12(22(28)29)24-20(26)11-17-13(2)25(19-9-8-16(30-3)10-18(17)19)21(27)14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,24,26)(H,28,29)/t12-/m0/s1

InChIKey

PJIGIAQJUYJHBG-LBPRGKRZSA-N

Compound name

(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic 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]+	429.12118	198.7
[M+Na]+	451.10312	206.8
[M-H]-	427.10662	204.8
[M+NH4]+	446.14772	210.1
[M+K]+	467.07706	202.1
[M+H-H2O]+	411.11116	191.5
[M+HCOO]-	473.11210	213.6
[M+CH3COO]-	487.12775	228.5
[M+Na-2H]-	449.08857	196.2
[M]+	428.11335	206.5
[M]-	428.11445	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.12118

198.7

[M+Na]+

451.10312

206.8

[M-H]-

427.10662

204.8

[M+NH4]+

446.14772

210.1

[M+K]+

467.07706

202.1

[M+H-H2O]+

411.11116

191.5

[M+HCOO]-

473.11210

213.6

[M+CH3COO]-

487.12775

228.5

[M+Na-2H]-

449.08857

196.2

[M]+

428.11335

206.5

[M]-

428.11445

206.5

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

N-indomethacyl-d,l-alanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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