CID 11583423

Stx-243

Structural Information

Molecular Formula
C20H30N2O6S2
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

compound 2d structure
1
Annotation Hits

15
References

6
Patents

458.15454 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.16182 197.7
[M+Na]+ 481.14376 202.0
[M+NH4]+ 476.18836 204.5
[M+K]+ 497.11770 195.7
[M-H]- 457.14726 197.0
[M+Na-2H]- 479.12921 198.6
[M]+ 458.15399 198.8
[M]- 458.15509 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe