PubChemLite - Eutypellazine b (C19H22N2O5S2)

Structural Information

Molecular Formula

SMILES

CS[C@@]12CC3=CC=C[C@@H]([C@H]3N1C(=O)[C@@]45C[C@H]6[C@H](C[C@@H](S4)[C@@H]([C@H]6N5C2=O)O)O)O

InChI

InChI=1S/C19H22N2O5S2/c1-27-18-6-8-3-2-4-10(22)13(8)20(18)17(26)19-7-9-11(23)5-12(28-19)15(24)14(9)21(19)16(18)25/h2-4,9-15,22-24H,5-7H2,1H3/t9-,10-,11-,12+,13-,14-,15-,18+,19+/m0/s1

InChIKey

GYXDEGFLWPXLBO-DXXLCSEDSA-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]henicosa-6,8-diene-2,12-dione

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]+	423.10430	185.8
[M+Na]+	445.08624	192.8
[M-H]-	421.08974	182.8
[M+NH4]+	440.13084	204.9
[M+K]+	461.06018	187.6
[M+H-H2O]+	405.09428	183.7
[M+HCOO]-	467.09522	179.3
[M+CH3COO]-	481.11087	192.1
[M+Na-2H]-	443.07169	188.1
[M]+	422.09647	188.4
[M]-	422.09757	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.10430

185.8

[M+Na]+

445.08624

192.8

[M-H]-

421.08974

182.8

[M+NH4]+

440.13084

204.9

[M+K]+

461.06018

187.6

[M+H-H2O]+

405.09428

183.7

[M+HCOO]-

467.09522

179.3

[M+CH3COO]-

481.11087

192.1

[M+Na-2H]-

443.07169

188.1

[M]+

422.09647

188.4

[M]-

422.09757

188.4

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

Eutypellazine b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe