2742652-78-2 (C22H26N4O7)

Structural Information

Molecular Formula

SMILES

C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C=C(C=C3)N4CCN(CC4)CCOCCC(=O)O

InChI

InChI=1S/C22H26N4O7/c27-18-4-3-17(20(30)23-18)26-21(31)15-2-1-14(13-16(15)22(26)32)25-8-6-24(7-9-25)10-12-33-11-5-19(28)29/h1-2,13,17H,3-12H2,(H,28,29)(H,23,27,30)

InChIKey

QEXXXOMKDFNBIX-UHFFFAOYSA-N

Compound name

3-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]propanoic 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]+	459.187426	207.8
[M+Na]+	481.169368	211.0
[M-H]-	457.172874	209.3
[M+NH4]+	476.213973	211.1
[M+K]+	497.143308	205.9
[M+H-H2O]+	441.177410	197.0
[M+HCOO]-	503.178351	213.5
[M+CH3COO]-	517.194001	230.3
[M+Na-2H]-	479.154816	201.5
[M]+	458.17960142	203.6
[M]-	458.18069858	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.187426

207.8

[M+Na]+

481.169368

211.0

[M-H]-

457.172874

209.3

[M+NH4]+

476.213973

211.1

[M+K]+

497.143308

205.9

[M+H-H2O]+

441.177410

197.0

[M+HCOO]-

503.178351

213.5

[M+CH3COO]-

517.194001

230.3

[M+Na-2H]-

479.154816

201.5

[M]+

458.17960142

203.6

[M]-

458.18069858

203.6

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

2742652-78-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe