PubChemLite - Ibritumomab (C24H35N5O11)

Structural Information

Molecular Formula

SMILES

CC(CN(CC(CC1=CC=C(C=C1)NC(=O)NC)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C24H35N5O11/c1-15(28(11-20(32)33)12-21(34)35)8-27(10-19(30)31)9-18(29(13-22(36)37)14-23(38)39)7-16-3-5-17(6-4-16)26-24(40)25-2/h3-6,15,18H,7-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H,38,39)(H2,25,26,40)

InChIKey

RTQWWZBSTRGEAV-UHFFFAOYSA-N

Compound name

2-[[2-[bis(carboxymethyl)amino]-3-[4-(methylcarbamoylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic 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]+	570.24062	238.4
[M+Na]+	592.22256	251.3
[M+NH4]+	587.26716	249.4
[M+K]+	608.19650	248.4
[M-H]-	568.22606	255.0
[M+Na-2H]-	590.20801	249.0
[M]+	569.23279	245.8
[M]-	569.23389	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.24062

238.4

[M+Na]+

592.22256

251.3

[M+NH4]+

587.26716

249.4

[M+K]+

608.19650

248.4

[M-H]-

568.22606

255.0

[M+Na-2H]-

590.20801

249.0

[M]+

569.23279

245.8

[M]-

569.23389

245.8

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

Ibritumomab

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe