PubChemLite - Eutypellazine f (C19H22N2O6S2)

Structural Information

Molecular Formula

SMILES

CS[C@@]12CC3[C@H](N1C(=O)[C@]45C[C@@H]6[C@H](N4C2=O)[C@H]([C@H](S5)CC6=O)O)[C@H](CCC3=O)O

InChI

InChI=1S/C19H22N2O6S2/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-11(24)4-12(29-19)15(25)14(8)21(19)16(18)26/h7-8,10,12-15,23,25H,2-6H2,1H3/t7?,8-,10-,12+,13-,14-,15-,18+,19+/m0/s1

InChIKey

GZZDBIATPMPWBW-VALNCRFUSA-N

Compound name

(1R,4S,5S,11R,14S,15R,16R,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[14.4.1.01,13.03,11.04,9.014,19]henicosane-2,8,12,18-tetrone

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]+	439.09920	189.4
[M+Na]+	461.08114	195.3
[M-H]-	437.08464	186.6
[M+NH4]+	456.12574	207.9
[M+K]+	477.05508	190.8
[M+H-H2O]+	421.08918	187.6
[M+HCOO]-	483.09012	181.6
[M+CH3COO]-	497.10577	195.2
[M+Na-2H]-	459.06659	190.5
[M]+	438.09137	191.2
[M]-	438.09247	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.09920

189.4

[M+Na]+

461.08114

195.3

[M-H]-

437.08464

186.6

[M+NH4]+

456.12574

207.9

[M+K]+

477.05508

190.8

[M+H-H2O]+

421.08918

187.6

[M+HCOO]-

483.09012

181.6

[M+CH3COO]-

497.10577

195.2

[M+Na-2H]-

459.06659

190.5

[M]+

438.09137

191.2

[M]-

438.09247

191.2

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

Eutypellazine f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe