CID 9910393

Mcc950

Structural Information

Molecular Formula
C20H24N2O5S
SMILES
CC(C)(C1=COC(=C1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4)O
InChI
InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
InChIKey
HUUSXLKCTQDPGL-UHFFFAOYSA-N
Compound name
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

319
References

644
Patents

404.1406 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14788 193.9
[M+Na]+ 427.12982 199.3
[M-H]- 403.13332 202.3
[M+NH4]+ 422.17442 210.1
[M+K]+ 443.10376 197.7
[M+H-H2O]+ 387.13786 191.6
[M+HCOO]- 449.13880 207.6
[M+CH3COO]- 463.15445 220.1
[M+Na-2H]- 425.11527 196.1
[M]+ 404.14005 197.5
[M]- 404.14115 197.5
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