PubChemLite - Cgp 71872 (C24H31IN5O7P)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC=C1)C(=O)O)NC[C@@H](CP(=O)(CCCCCNC(=O)C2=CC(=C(C=C2O)N=[N+]=[N-])I)O)O

InChI

InChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(10-16)24(34)35)28-13-18(31)14-38(36,37)9-4-2-3-8-27-23(33)19-11-20(25)21(29-30-26)12-22(19)32/h5-7,10-12,15,18,28,31-32H,2-4,8-9,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1

InChIKey

IHFUJPDKHJTHGQ-QAPCUYQASA-N

Compound name

3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-5-iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic 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]+	660.10788	256.2
[M+Na]+	682.08982	268.0
[M-H]-	658.09332	264.5
[M+NH4]+	677.13442	259.3
[M+K]+	698.06376	245.5
[M+H-H2O]+	642.09786	243.3
[M+HCOO]-	704.09880	264.5
[M+CH3COO]-	718.11445	255.7
[M+Na-2H]-	680.07527	241.7
[M]+	659.10005	238.1
[M]-	659.10115	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.10788

256.2

[M+Na]+

682.08982

268.0

[M-H]-

658.09332

264.5

[M+NH4]+

677.13442

259.3

[M+K]+

698.06376

245.5

[M+H-H2O]+

642.09786

243.3

[M+HCOO]-

704.09880

264.5

[M+CH3COO]-

718.11445

255.7

[M+Na-2H]-

680.07527

241.7

[M]+

659.10005

238.1

[M]-

659.10115

238.1

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

Cgp 71872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe