PubChemLite - Eutypellazine g (C19H24N2O6S2)

Structural Information

Molecular Formula

SMILES

CS[C@@]12CC3[C@H](N1C(=O)[C@@]45C[C@H]6[C@H](C[C@@H](S4)[C@@H]([C@H]6N5C2=O)O)O)[C@H](CCC3=O)O

InChI

InChI=1S/C19H24N2O6S2/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/h7-8,10-15,23-25H,2-6H2,1H3/t7?,8-,10-,11-,12+,13-,14-,15-,18+,19+/m0/s1

InChIKey

SGILSSXZUYRRRR-ITRJFNFQSA-N

Compound name

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

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]+	441.11485	189.3
[M+Na]+	463.09679	194.6
[M-H]-	439.10029	185.2
[M+NH4]+	458.14139	207.3
[M+K]+	479.07073	190.0
[M+H-H2O]+	423.10483	188.0
[M+HCOO]-	485.10577	179.9
[M+CH3COO]-	499.12142	194.5
[M+Na-2H]-	461.08224	190.4
[M]+	440.10702	190.3
[M]-	440.10812	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.11485

189.3

[M+Na]+

463.09679

194.6

[M-H]-

439.10029

185.2

[M+NH4]+

458.14139

207.3

[M+K]+

479.07073

190.0

[M+H-H2O]+

423.10483

188.0

[M+HCOO]-

485.10577

179.9

[M+CH3COO]-

499.12142

194.5

[M+Na-2H]-

461.08224

190.4

[M]+

440.10702

190.3

[M]-

440.10812

190.3

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

Eutypellazine g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe