PubChemLite - Stx-243 (C20H30N2O6S2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)N)C)OS(=O)(=O)N

InChI

InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1

InChIKey

LDOGEZTUWBORPG-SSGANFLRSA-N

Compound name

[(8R,9S,13S,14S,17S)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate

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]+	459.16182	199.0
[M+Na]+	481.14376	203.3
[M-H]-	457.14726	200.6
[M+NH4]+	476.18836	213.4
[M+K]+	497.11770	199.5
[M+H-H2O]+	441.15180	195.5
[M+HCOO]-	503.15274	201.4
[M+CH3COO]-	517.16839	232.5
[M+Na-2H]-	479.12921	205.1
[M]+	458.15399	201.1
[M]-	458.15509	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16182

199.0

[M+Na]+

481.14376

203.3

[M-H]-

457.14726

200.6

[M+NH4]+

476.18836

213.4

[M+K]+

497.11770

199.5

[M+H-H2O]+

441.15180

195.5

[M+HCOO]-

503.15274

201.4

[M+CH3COO]-

517.16839

232.5

[M+Na-2H]-

479.12921

205.1

[M]+

458.15399

201.1

[M]-

458.15509

201.1

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

Stx-243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe