PubChemLite - 1h-indole-2-carboxamide, 5-chloro-n-(1,1-dimethylethyl)-1-[3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-2-hydroxypropyl]- (C27H35ClN4O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)C1=CC=CC=C1NCC(CN2C3=C(C=C(C=C3)Cl)C=C2C(=O)NC(C)(C)C)O

InChI

InChI=1S/C27H35ClN4O3/c1-26(2,3)30-24(34)20-9-7-8-10-21(20)29-15-19(33)16-32-22-12-11-18(28)13-17(22)14-23(32)25(35)31-27(4,5)6/h7-14,19,29,33H,15-16H2,1-6H3,(H,30,34)(H,31,35)

InChIKey

IYPSVDZABIQOMD-UHFFFAOYSA-N

Compound name

N-tert-butyl-1-[3-[2-(tert-butylcarbamoyl)anilino]-2-hydroxypropyl]-5-chloroindole-2-carboxamide

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]+	499.24706	225.2
[M+Na]+	521.22900	229.3
[M-H]-	497.23250	230.4
[M+NH4]+	516.27360	233.3
[M+K]+	537.20294	224.2
[M+H-H2O]+	481.23704	217.5
[M+HCOO]-	543.23798	237.5
[M+CH3COO]-	557.25363	247.2
[M+Na-2H]-	519.21445	225.3
[M]+	498.23923	230.1
[M]-	498.24033	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.24706

225.2

[M+Na]+

521.22900

229.3

[M-H]-

497.23250

230.4

[M+NH4]+

516.27360

233.3

[M+K]+

537.20294

224.2

[M+H-H2O]+

481.23704

217.5

[M+HCOO]-

543.23798

237.5

[M+CH3COO]-

557.25363

247.2

[M+Na-2H]-

519.21445

225.3

[M]+

498.23923

230.1

[M]-

498.24033

230.1

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

1h-indole-2-carboxamide, 5-chloro-n-(1,1-dimethylethyl)-1-[3-[[2-[[(1,1-dimethylethyl)amino]carbonyl]phenyl]amino]-2-hydroxypropyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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