PubChemLite - Pd164333 (C39H38INO11)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)/C(=C(/C2=CC3=C(C=C2)OCO3)\C(=O)O)/CC4=CC(=C(C(=C4)OCCCC(=O)NCCC5=CC(=C(C=C5)O)I)OC)OC

InChI

InChI=1S/C39H38INO11/c1-47-27-10-7-25(8-11-27)37(44)28(36(39(45)46)26-9-13-31-32(21-26)52-22-51-31)17-24-19-33(48-2)38(49-3)34(20-24)50-16-4-5-35(43)41-15-14-23-6-12-30(42)29(40)18-23/h6-13,18-21,42H,4-5,14-17,22H2,1-3H3,(H,41,43)(H,45,46)/b36-28-

InChIKey

LKWYYULZSFFLFK-DKJXEYTPSA-N

Compound name

(Z)-2-(1,3-benzodioxol-5-yl)-3-[[3-[4-[2-(4-hydroxy-3-iodophenyl)ethylamino]-4-oxobutoxy]-4,5-dimethoxyphenyl]methyl]-4-(4-methoxyphenyl)-4-oxobut-2-enoic 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]+	824.15628	290.1
[M+Na]+	846.13822	281.2
[M-H]-	822.14172	292.8
[M+NH4]+	841.18282	280.0
[M+K]+	862.11216	288.9
[M+H-H2O]+	806.14626	274.3
[M+HCOO]-	868.14720	294.6
[M+CH3COO]-	882.16285	284.5
[M+Na-2H]-	844.12367	270.2
[M]+	823.14845	294.8
[M]-	823.14955	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

824.15628

290.1

[M+Na]+

846.13822

281.2

[M-H]-

822.14172

292.8

[M+NH4]+

841.18282

280.0

[M+K]+

862.11216

288.9

[M+H-H2O]+

806.14626

274.3

[M+HCOO]-

868.14720

294.6

[M+CH3COO]-

882.16285

284.5

[M+Na-2H]-

844.12367

270.2

[M]+

823.14845

294.8

[M]-

823.14955

294.8

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

Pd164333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe