PubChemLite - Hdac-in-3 (C22H33N3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H](C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO

InChI

InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1

InChIKey

AFDPFLDWOXXHQM-NRFANRHFSA-N

Compound name

cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl]methylamino]acetate

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]+	404.25438	196.2
[M+Na]+	426.23632	193.1
[M-H]-	402.23982	200.5
[M+NH4]+	421.28092	204.4
[M+K]+	442.21026	190.2
[M+H-H2O]+	386.24436	186.0
[M+HCOO]-	448.24530	210.2
[M+CH3COO]-	462.26095	223.2
[M+Na-2H]-	424.22177	192.2
[M]+	403.24655	189.0
[M]-	403.24765	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.25438

196.2

[M+Na]+

426.23632

193.1

[M-H]-

402.23982

200.5

[M+NH4]+

421.28092

204.4

[M+K]+

442.21026

190.2

[M+H-H2O]+

386.24436

186.0

[M+HCOO]-

448.24530

210.2

[M+CH3COO]-

462.26095

223.2

[M+Na-2H]-

424.22177

192.2

[M]+

403.24655

189.0

[M]-

403.24765

189.0

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

Hdac-in-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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