Chembl1819261 (C26H33N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(CCC1=C(NC2=CC=CC=C21)C(C)(C)O)CC3=CC=C(C=C3)/C=C/C(=O)NO

InChI

InChI=1S/C26H33N3O3/c1-18(2)29(17-20-11-9-19(10-12-20)13-14-24(30)28-32)16-15-22-21-7-5-6-8-23(21)27-25(22)26(3,4)31/h5-14,18,27,31-32H,15-17H2,1-4H3,(H,28,30)/b14-13+

InChIKey

MRFBLUAPKSWGQC-BUHFOSPRSA-N

Compound name

(E)-N-hydroxy-3-[4-[[2-[2-(2-hydroxypropan-2-yl)-1H-indol-3-yl]ethyl-propan-2-ylamino]methyl]phenyl]prop-2-enamide

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]+	436.259476	209.6
[M+Na]+	458.241418	212.6
[M-H]-	434.244924	213.0
[M+NH4]+	453.286023	218.5
[M+K]+	474.215358	207.2
[M+H-H2O]+	418.249460	201.1
[M+HCOO]-	480.250401	225.8
[M+CH3COO]-	494.266051	232.9
[M+Na-2H]-	456.226866	208.9
[M]+	435.25165142	210.8
[M]-	435.25274858	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.259476

209.6

[M+Na]+

458.241418

212.6

[M-H]-

434.244924

213.0

[M+NH4]+

453.286023

218.5

[M+K]+

474.215358

207.2

[M+H-H2O]+

418.249460

201.1

[M+HCOO]-

480.250401

225.8

[M+CH3COO]-

494.266051

232.9

[M+Na-2H]-

456.226866

208.9

[M]+

435.25165142

210.8

[M]-

435.25274858

210.8

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

Chembl1819261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe