PubChemLite - Tefinostat (C28H37N3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)OC(=O)[C@H](C2=CC=CC=C2)NCC3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO

InChI

InChI=1S/C28H37N3O5/c32-25(14-6-1-2-7-15-26(33)31-35)30-23-18-16-21(17-19-23)20-29-27(22-10-4-3-5-11-22)28(34)36-24-12-8-9-13-24/h3-5,10-11,16-19,24,27,29,35H,1-2,6-9,12-15,20H2,(H,30,32)(H,31,33)/t27-/m0/s1

InChIKey

GLNWREBYRLDPQP-MHZLTWQESA-N

Compound name

cyclopentyl (2S)-2-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl]methylamino]-2-phenylacetate

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]+	496.28060	219.7
[M+Na]+	518.26254	215.7
[M-H]-	494.26604	225.4
[M+NH4]+	513.30714	225.0
[M+K]+	534.23648	212.5
[M+H-H2O]+	478.27058	208.9
[M+HCOO]-	540.27152	237.6
[M+CH3COO]-	554.28717	243.9
[M+Na-2H]-	516.24799	215.3
[M]+	495.27277	217.5
[M]-	495.27387	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.28060

219.7

[M+Na]+

518.26254

215.7

[M-H]-

494.26604

225.4

[M+NH4]+

513.30714

225.0

[M+K]+

534.23648

212.5

[M+H-H2O]+

478.27058

208.9

[M+HCOO]-

540.27152

237.6

[M+CH3COO]-

554.28717

243.9

[M+Na-2H]-

516.24799

215.3

[M]+

495.27277

217.5

[M]-

495.27387

217.5

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

Tefinostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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