PubChemLite - Ita 377 (C25H27ClN4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)NC(=O)NCN4CCOCC4

InChI

InChI=1S/C25H27ClN4O5/c1-16-20(14-23(31)28-25(33)27-15-29-9-11-35-12-10-29)21-13-19(34-2)7-8-22(21)30(16)24(32)17-3-5-18(26)6-4-17/h3-8,13H,9-12,14-15H2,1-2H3,(H2,27,28,31,33)

InChIKey

PUWQFGIURYQJGQ-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(morpholin-4-ylmethylcarbamoyl)acetamide

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]+	499.17428	219.2
[M+Na]+	521.15622	224.0
[M-H]-	497.15972	227.6
[M+NH4]+	516.20082	224.6
[M+K]+	537.13016	220.1
[M+H-H2O]+	481.16426	208.7
[M+HCOO]-	543.16520	231.0
[M+CH3COO]-	557.18085	242.9
[M+Na-2H]-	519.14167	217.1
[M]+	498.16645	223.7
[M]-	498.16755	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.17428

219.2

[M+Na]+

521.15622

224.0

[M-H]-

497.15972

227.6

[M+NH4]+

516.20082

224.6

[M+K]+

537.13016

220.1

[M+H-H2O]+

481.16426

208.7

[M+HCOO]-

543.16520

231.0

[M+CH3COO]-

557.18085

242.9

[M+Na-2H]-

519.14167

217.1

[M]+

498.16645

223.7

[M]-

498.16755

223.7

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

Ita 377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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