PubChemLite - Tb 220 (C33H24ClNO8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=CC=C4C(=O)OC5=CC=CC=C5C(=O)O

InChI

InChI=1S/C33H24ClNO8/c1-19-25(26-17-22(41-2)15-16-27(26)35(19)31(37)20-11-13-21(34)14-12-20)18-30(36)42-29-10-6-4-8-24(29)33(40)43-28-9-5-3-7-23(28)32(38)39/h3-17H,18H2,1-2H3,(H,38,39)

InChIKey

HSTCMJJFYYQQRG-UHFFFAOYSA-N

Compound name

2-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoyl]oxybenzoic 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]+	598.12628	238.2
[M+Na]+	620.10822	244.6
[M-H]-	596.11172	250.1
[M+NH4]+	615.15282	241.2
[M+K]+	636.08216	241.0
[M+H-H2O]+	580.11626	227.0
[M+HCOO]-	642.11720	250.5
[M+CH3COO]-	656.13285	255.1
[M+Na-2H]-	618.09367	233.2
[M]+	597.11845	248.7
[M]-	597.11955	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.12628

238.2

[M+Na]+

620.10822

244.6

[M-H]-

596.11172

250.1

[M+NH4]+

615.15282

241.2

[M+K]+

636.08216

241.0

[M+H-H2O]+

580.11626

227.0

[M+HCOO]-

642.11720

250.5

[M+CH3COO]-

656.13285

255.1

[M+Na-2H]-

618.09367

233.2

[M]+

597.11845

248.7

[M]-

597.11955

248.7

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

Tb 220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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