CID 91809347

Gdc-0276

Structural Information

Molecular Formula
C24H31FN2O4S
SMILES
C1CN(C1)S(=O)(=O)NC(=O)C2=C(C=C(C(=C2)C3CC3)OCC45CC6CC(C4)CC(C6)C5)F
InChI
InChI=1S/C24H31FN2O4S/c25-21-10-22(31-14-24-11-15-6-16(12-24)8-17(7-15)13-24)19(18-2-3-18)9-20(21)23(28)26-32(29,30)27-4-1-5-27/h9-10,15-18H,1-8,11-14H2,(H,26,28)
InChIKey
PTCBNPULJWGSML-UHFFFAOYSA-N
Compound name
4-(1-adamantylmethoxy)-N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

120
Patents

462.19885 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.20613 205.8
[M+Na]+ 485.18807 204.6
[M-H]- 461.19157 204.7
[M+NH4]+ 480.23267 208.2
[M+K]+ 501.16201 204.4
[M+H-H2O]+ 445.19611 191.4
[M+HCOO]- 507.19705 201.0
[M+CH3COO]- 521.21270 207.8
[M+Na-2H]- 483.17352 210.9
[M]+ 462.19830 217.4
[M]- 462.19940 217.4
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