CID 73010930

Gsk2801

Structural Information

Molecular Formula
C20H21NO4S
SMILES
CCCOC1=CC2=C(C=C(N2C=C1)C(=O)C)C3=CC=CC=C3S(=O)(=O)C
InChI
InChI=1S/C20H21NO4S/c1-4-11-25-15-9-10-21-18(14(2)22)13-17(19(21)12-15)16-7-5-6-8-20(16)26(3,23)24/h5-10,12-13H,4,11H2,1-3H3
InChIKey
KHWCPNJRJCNVRI-UHFFFAOYSA-N
Compound name
1-[1-(2-methylsulfonylphenyl)-7-propoxyindolizin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

110
Patents

371.11914 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.126416 188.2
[M+Na]+ 394.108358 198.5
[M-H]- 370.111864 195.7
[M+NH4]+ 389.152963 202.9
[M+K]+ 410.082298 193.6
[M+H-H2O]+ 354.116400 180.9
[M+HCOO]- 416.117341 204.9
[M+CH3COO]- 430.132991 215.2
[M+Na-2H]- 392.093806 189.1
[M]+ 371.11859142 197.3
[M]- 371.11968858 197.3
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