PubChemLite - Tropesin (C28H24ClNO6)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)

InChIKey

UCCJWNPWWPJKGL-UHFFFAOYSA-N

Compound name

3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-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]+	506.13648	218.5
[M+Na]+	528.11842	225.4
[M-H]-	504.12192	227.2
[M+NH4]+	523.16302	226.1
[M+K]+	544.09236	220.4
[M+H-H2O]+	488.12646	209.2
[M+HCOO]-	550.12740	231.4
[M+CH3COO]-	564.14305	238.8
[M+Na-2H]-	526.10387	214.6
[M]+	505.12865	227.6
[M]-	505.12975	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.13648

218.5

[M+Na]+

528.11842

225.4

[M-H]-

504.12192

227.2

[M+NH4]+

523.16302

226.1

[M+K]+

544.09236

220.4

[M+H-H2O]+

488.12646

209.2

[M+HCOO]-

550.12740

231.4

[M+CH3COO]-

564.14305

238.8

[M+Na-2H]-

526.10387

214.6

[M]+

505.12865

227.6

[M]-

505.12975

227.6

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

Tropesin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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