PubChemLite - 84456-41-7 (C24H35N3O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1CCN(CC1)CC2=C(C(=C(C=C2)OC)OC)OC)NC(=O)C3C(O3)C(=O)O

InChI

InChI=1S/C24H35N3O8/c1-14(2)12-16(25-22(28)20-21(35-20)24(30)31)23(29)27-10-8-26(9-11-27)13-15-6-7-17(32-3)19(34-5)18(15)33-4/h6-7,14,16,20-21H,8-13H2,1-5H3,(H,25,28)(H,30,31)

InChIKey

TUGUBLBOXZXUBY-UHFFFAOYSA-N

Compound name

3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

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]+	494.24968	216.1
[M+Na]+	516.23162	219.0
[M-H]-	492.23512	221.9
[M+NH4]+	511.27622	213.6
[M+K]+	532.20556	217.4
[M+H-H2O]+	476.23966	206.8
[M+HCOO]-	538.24060	226.5
[M+CH3COO]-	552.25625	244.9
[M+Na-2H]-	514.21707	209.8
[M]+	493.24185	223.2
[M]-	493.24295	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.24968

216.1

[M+Na]+

516.23162

219.0

[M-H]-

492.23512

221.9

[M+NH4]+

511.27622

213.6

[M+K]+

532.20556

217.4

[M+H-H2O]+

476.23966

206.8

[M+HCOO]-

538.24060

226.5

[M+CH3COO]-

552.25625

244.9

[M+Na-2H]-

514.21707

209.8

[M]+

493.24185

223.2

[M]-

493.24295

223.2

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

84456-41-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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