PubChemLite - Eutypellazine c (C19H20N2O5S2)

Structural Information

Molecular Formula

SMILES

CS[C@@]12CC3=CC=C[C@@H]([C@H]3N1C(=O)[C@]45C[C@@H]6[C@H](N4C2=O)[C@H](C[C@@H](C6=O)S5)O)O

InChI

InChI=1S/C19H20N2O5S2/c1-27-18-6-8-3-2-4-10(22)13(8)20(18)17(26)19-7-9-14(21(19)16(18)25)11(23)5-12(28-19)15(9)24/h2-4,9-14,22-23H,5-7H2,1H3/t9-,10+,11+,12+,13+,14+,18-,19-/m1/s1

InChIKey

NNMXBSVSMKJXIW-DYUZSJPPSA-N

Compound name

(1R,4S,5S,11R,14S,15S,17S,19R)-5,15-dihydroxy-11-methylsulfanyl-21-thia-3,13-diazahexacyclo[15.3.1.01,13.03,11.04,9.014,19]henicosa-6,8-diene-2,12,18-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]+	421.08864	185.7
[M+Na]+	443.07058	193.1
[M-H]-	419.07408	182.9
[M+NH4]+	438.11518	205.7
[M+K]+	459.04452	188.2
[M+H-H2O]+	403.07862	183.3
[M+HCOO]-	465.07956	180.0
[M+CH3COO]-	479.09521	192.4
[M+Na-2H]-	441.05603	188.8
[M]+	420.08081	189.7
[M]-	420.08191	189.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.08864

185.7

[M+Na]+

443.07058

193.1

[M-H]-

419.07408

182.9

[M+NH4]+

438.11518

205.7

[M+K]+

459.04452

188.2

[M+H-H2O]+

403.07862

183.3

[M+HCOO]-

465.07956

180.0

[M+CH3COO]-

479.09521

192.4

[M+Na-2H]-

441.05603

188.8

[M]+

420.08081

189.7

[M]-

420.08191

189.7

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

Eutypellazine c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe