CID 508876

2-(2-chloro-1,1,2-trifluoro-ethoxy)-n-[2-[[(3r)-1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-4-methoxy-benzamide

Structural Information

Molecular Formula
C22H26ClF3N4O5
SMILES
CC1=C(C(=NO1)C)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=C(C=C3)OC)OC(C(F)Cl)(F)F
InChI
InChI=1S/C22H26ClF3N4O5/c1-12-17(13(2)35-29-12)11-30-7-6-14(10-30)28-19(31)9-27-20(32)16-5-4-15(33-3)8-18(16)34-22(25,26)21(23)24/h4-5,8,14,21H,6-7,9-11H2,1-3H3,(H,27,32)(H,28,31)/t14-,21?/m1/s1
InChIKey
RRGIXYCJVYXBMZ-CKAQCJTGSA-N
Compound name
2-(2-chloro-1,1,2-trifluoroethoxy)-N-[2-[[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.15436 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.16164 217.6
[M+Na]+ 541.14358 222.3
[M-H]- 517.14708 222.2
[M+NH4]+ 536.18818 223.4
[M+K]+ 557.11752 219.3
[M+H-H2O]+ 501.15162 206.8
[M+HCOO]- 563.15256 226.9
[M+CH3COO]- 577.16821 245.8
[M+Na-2H]- 539.12903 212.0
[M]+ 518.15381 220.4
[M]- 518.15491 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.