1802907-92-1 (C24H31N5O9)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N=N1)C2=CC=C(C=C2)OCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O

InChI

InChI=1S/C24H31N5O9/c1-18-25-27-24(28-26-18)19-2-4-20(5-3-19)37-17-16-36-15-14-35-13-12-34-11-10-33-9-8-23(32)38-29-21(30)6-7-22(29)31/h2-5H,6-17H2,1H3

InChIKey

SWSUSQWZOPGVKP-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

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]+	534.219436	217.8
[M+Na]+	556.201378	220.5
[M-H]-	532.204884	220.0
[M+NH4]+	551.245983	216.7
[M+K]+	572.175318	218.6
[M+H-H2O]+	516.209420	203.9
[M+HCOO]-	578.210361	231.9
[M+CH3COO]-	592.226011	242.6
[M+Na-2H]-	554.186826	216.2
[M]+	533.21161142	228.6
[M]-	533.21270858	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.219436

217.8

[M+Na]+

556.201378

220.5

[M-H]-

532.204884

220.0

[M+NH4]+

551.245983

216.7

[M+K]+

572.175318

218.6

[M+H-H2O]+

516.209420

203.9

[M+HCOO]-

578.210361

231.9

[M+CH3COO]-

592.226011

242.6

[M+Na-2H]-

554.186826

216.2

[M]+

533.21161142

228.6

[M]-

533.21270858

228.6

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

1802907-92-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe