PubChemLite - Eutypellazine e (C20H22N2O5S2)

Structural Information

Molecular Formula

SMILES

CS[C@@]12C[C@H]3[C@H](N1C(=O)[C@@]4(CC5=CC=C[C@@H]([C@H]5N4C2=O)O)SC)[C@H](C=CC3=O)O

InChI

InChI=1S/C20H22N2O5S2/c1-28-19-8-10-4-3-5-13(24)15(10)21(19)18(27)20(29-2)9-11-12(23)6-7-14(25)16(11)22(20)17(19)26/h3-7,11,13-16,24-25H,8-9H2,1-2H3/t11-,13+,14+,15+,16+,19-,20-/m1/s1

InChIKey

NUAHASFAPHZEMJ-FIFUOPKPSA-N

Compound name

(1R,4S,5S,9S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16,18-triene-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]+	435.10430	193.6
[M+Na]+	457.08624	202.8
[M-H]-	433.08974	193.9
[M+NH4]+	452.13084	211.9
[M+K]+	473.06018	197.1
[M+H-H2O]+	417.09428	191.4
[M+HCOO]-	479.09522	192.3
[M+CH3COO]-	493.11087	201.2
[M+Na-2H]-	455.07169	194.1
[M]+	434.09647	197.5
[M]-	434.09757	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.10430

193.6

[M+Na]+

457.08624

202.8

[M-H]-

433.08974

193.9

[M+NH4]+

452.13084

211.9

[M+K]+

473.06018

197.1

[M+H-H2O]+

417.09428

191.4

[M+HCOO]-

479.09522

192.3

[M+CH3COO]-

493.11087

201.2

[M+Na-2H]-

455.07169

194.1

[M]+

434.09647

197.5

[M]-

434.09757

197.5

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

Eutypellazine e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe