PubChemLite - Brn 5366294 (C28H25ClN2O5)

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](CC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C28H25ClN2O5/c1-17-22(16-26(32)30-24(28(34)35)14-18-6-4-3-5-7-18)23-15-21(36-2)12-13-25(23)31(17)27(33)19-8-10-20(29)11-9-19/h3-13,15,24H,14,16H2,1-2H3,(H,30,32)(H,34,35)/t24-/m0/s1

InChIKey

YGBWTKPJKIUQGL-DEOSSOPVSA-N

Compound name

(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-phenylpropanoic 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]+	505.15248	220.1
[M+Na]+	527.13442	226.2
[M-H]-	503.13792	228.6
[M+NH4]+	522.17902	227.4
[M+K]+	543.10836	220.5
[M+H-H2O]+	487.14246	210.6
[M+HCOO]-	549.14340	233.8
[M+CH3COO]-	563.15905	241.9
[M+Na-2H]-	525.11987	216.7
[M]+	504.14465	227.2
[M]-	504.14575	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.15248

220.1

[M+Na]+

527.13442

226.2

[M-H]-

503.13792

228.6

[M+NH4]+

522.17902

227.4

[M+K]+

543.10836

220.5

[M+H-H2O]+

487.14246

210.6

[M+HCOO]-

549.14340

233.8

[M+CH3COO]-

563.15905

241.9

[M+Na-2H]-

525.11987

216.7

[M]+

504.14465

227.2

[M]-

504.14575

227.2

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

Brn 5366294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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