PubChemLite - Budiodarone (C27H31I2NO5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)OC(=O)CC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I

InChI

InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3/t17-/m0/s1

InChIKey

ZXOSVKYCXLTVGS-KRWDZBQOSA-N

Compound name

[(2S)-butan-2-yl] 2-[3-[4-[2-(diethylamino)ethoxy]-3,5-diiodobenzoyl]-1-benzofuran-2-yl]acetate

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]+	704.03648	243.3
[M+Na]+	726.01842	237.7
[M+NH4]+	721.06302	239.1
[M+K]+	741.99236	239.0
[M-H]-	702.02192	234.8
[M+Na-2H]-	724.00387	223.3
[M]+	703.02865	238.0
[M]-	703.02975	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.03648

243.3

[M+Na]+

726.01842

237.7

[M+NH4]+

721.06302

239.1

[M+K]+

741.99236

239.0

[M-H]-

702.02192

234.8

[M+Na-2H]-

724.00387

223.3

[M]+

703.02865

238.0

[M]-

703.02975

238.0

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

Budiodarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe