PubChemLite - 472969-22-5 (C35H44F3INO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(COC1=CC=C(C=C1)[I+]C2=CC=C(C=C2)C)OC(=O)NC3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C35H43F3INO3/c1-3-4-5-6-7-8-9-10-11-12-16-33(43-34(41)40-31-15-13-14-28(25-31)35(36,37)38)26-42-32-23-21-30(22-24-32)39-29-19-17-27(2)18-20-29/h13-15,17-25,33H,3-12,16,26H2,1-2H3/p+1

InChIKey

PVYVVOSOORUOLJ-UHFFFAOYSA-O

Compound name

(4-methylphenyl)-[4-[2-[[3-(trifluoromethyl)phenyl]carbamoyloxy]tetradecoxy]phenyl]iodanium

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]+	711.23908	276.6
[M+Na]+	733.22102	269.1
[M-H]-	709.22452	271.7
[M+NH4]+	728.26562	273.1
[M+K]+	749.19496	262.2
[M+H-H2O]+	693.22906	259.8
[M+HCOO]-	755.23000	283.4
[M+CH3COO]-	769.24565	260.3
[M+Na-2H]-	731.20647	260.1
[M]+	710.23125	273.9
[M]-	710.23235	273.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.23908

276.6

[M+Na]+

733.22102

269.1

[M-H]-

709.22452

271.7

[M+NH4]+

728.26562

273.1

[M+K]+

749.19496

262.2

[M+H-H2O]+

693.22906

259.8

[M+HCOO]-

755.23000

283.4

[M+CH3COO]-

769.24565

260.3

[M+Na-2H]-

731.20647

260.1

[M]+

710.23125

273.9

[M]-

710.23235

273.9

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

472969-22-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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