1037589-69-7 (C26H32N4O8)

Structural Information

Molecular Formula

SMILES

C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)CCOCCOCCNC(=O)CCN3C(=O)C=CC3=O

InChI

InChI=1S/C26H32N4O8/c31-21(9-13-29-24(34)7-8-25(29)35)27-12-16-38-18-17-37-15-11-22(32)28-20-4-1-19(2-5-20)3-6-23(33)30-14-10-26(30)36/h1-2,4-5,7-8H,3,6,9-18H2,(H,27,31)(H,28,32)

InChIKey

BJDLYWUPKGDHCF-UHFFFAOYSA-N

Compound name

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]ethyl]propanamide

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]+	529.22928	224.8
[M+Na]+	551.21122	222.1
[M-H]-	527.21472	229.5
[M+NH4]+	546.25582	220.7
[M+K]+	567.18516	223.8
[M+H-H2O]+	511.21926	206.9
[M+HCOO]-	573.22020	240.5
[M+CH3COO]-	587.23585	251.0
[M+Na-2H]-	549.19667	218.4
[M]+	528.22145	237.9
[M]-	528.22255	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.22928

224.8

[M+Na]+

551.21122

222.1

[M-H]-

527.21472

229.5

[M+NH4]+

546.25582

220.7

[M+K]+

567.18516

223.8

[M+H-H2O]+

511.21926

206.9

[M+HCOO]-

573.22020

240.5

[M+CH3COO]-

587.23585

251.0

[M+Na-2H]-

549.19667

218.4

[M]+

528.22145

237.9

[M]-

528.22255

237.9

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

1037589-69-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe