PubChemLite - Iofolastat i 123 (C19H26IN3O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CNCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)[123I]

InChI

InChI=1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1/i20-4

InChIKey

OXUUJYOSVPMNKP-ZANJDRPYSA-N

Compound name

(2S)-2-[[(1S)-1-carboxy-5-[(4-(123I)iodanylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic 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]+	532.08992	225.1
[M+Na]+	554.07186	216.6
[M-H]-	530.07536	216.3
[M+NH4]+	549.11646	226.2
[M+K]+	570.04580	221.4
[M+H-H2O]+	514.07990	212.3
[M+HCOO]-	576.08084	235.3
[M+CH3COO]-	590.09649	235.5
[M+Na-2H]-	552.05731	206.8
[M]+	531.08209	221.1
[M]-	531.08319	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.08992

225.1

[M+Na]+

554.07186

216.6

[M-H]-

530.07536

216.3

[M+NH4]+

549.11646

226.2

[M+K]+

570.04580

221.4

[M+H-H2O]+

514.07990

212.3

[M+HCOO]-

576.08084

235.3

[M+CH3COO]-

590.09649

235.5

[M+Na-2H]-

552.05731

206.8

[M]+

531.08209

221.1

[M]-

531.08319

221.1

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

Iofolastat i 123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe