31112-66-0 (C18H24I3N3O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)I)N(C)C(=O)C)I

InChI

InChI=1S/C18H24I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h8-9,16-17,25-26,29-31H,4-5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1

InChIKey

NUOWFOQTUFBLMU-RFMXWLSYSA-N

Compound name

3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]benzamide

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]+	791.877076	220.3
[M+Na]+	813.859018	203.7
[M-H]-	789.862524	208.9
[M+NH4]+	808.903623	310.0
[M+K]+	829.832958	219.6
[M+H-H2O]+	773.867060	207.4
[M+HCOO]-	835.868001	301.7
[M+CH3COO]-	849.883651	254.1
[M+Na-2H]-	811.844466	195.9
[M]+	790.86925142	213.9
[M]-	790.87034858	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.877076

220.3

[M+Na]+

813.859018

203.7

[M-H]-

789.862524

208.9

[M+NH4]+

808.903623

310.0

[M+K]+

829.832958

219.6

[M+H-H2O]+

773.867060

207.4

[M+HCOO]-

835.868001

301.7

[M+CH3COO]-

849.883651

254.1

[M+Na-2H]-

811.844466

195.9

[M]+

790.86925142

213.9

[M]-

790.87034858

213.9

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

31112-66-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe