81820-08-8 (C25H29N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=C2N=NC(=O)COC3=CC=C(C=C3)NC(=O)C)O)CN4CCCCC4

InChI

InChI=1S/C25H29N5O4/c1-17-6-11-22-21(14-17)24(25(33)30(22)16-29-12-4-3-5-13-29)28-27-23(32)15-34-20-9-7-19(8-10-20)26-18(2)31/h6-11,14,33H,3-5,12-13,15-16H2,1-2H3,(H,26,31)

InChIKey

JLPZMGCQRCUXIV-UHFFFAOYSA-N

Compound name

2-(4-acetamidophenoxy)-N-[2-hydroxy-5-methyl-1-(piperidin-1-ylmethyl)indol-3-yl]iminoacetamide

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]+	464.229226	209.8
[M+Na]+	486.211168	213.6
[M-H]-	462.214674	218.9
[M+NH4]+	481.255773	217.3
[M+K]+	502.185108	209.7
[M+H-H2O]+	446.219210	198.0
[M+HCOO]-	508.220151	230.4
[M+CH3COO]-	522.235801	244.1
[M+Na-2H]-	484.196616	210.2
[M]+	463.22140142	211.5
[M]-	463.22249858	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.229226

209.8

[M+Na]+

486.211168

213.6

[M-H]-

462.214674

218.9

[M+NH4]+

481.255773

217.3

[M+K]+

502.185108

209.7

[M+H-H2O]+

446.219210

198.0

[M+HCOO]-

508.220151

230.4

[M+CH3COO]-

522.235801

244.1

[M+Na-2H]-

484.196616

210.2

[M]+

463.22140142

211.5

[M]-

463.22249858

211.5

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

81820-08-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe