CID 53358942

Idasanutlin

Structural Information

Molecular Formula
C31H29Cl2F2N3O4
SMILES
CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NC2=C(C=C(C=C2)C(=O)O)OC)C3=C(C(=CC=C3)Cl)F)(C#N)C4=C(C=C(C=C4)Cl)F
InChI
InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1
InChIKey
TVTXCJFHQKSQQM-LJQIRTBHSA-N
Compound name
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

87
References

2167
Patents

615.1503 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.15758 244.8
[M+Na]+ 638.13952 254.8
[M-H]- 614.14302 248.8
[M+NH4]+ 633.18412 248.7
[M+K]+ 654.11346 244.2
[M+H-H2O]+ 598.14756 229.4
[M+HCOO]- 660.14850 245.0
[M+CH3COO]- 674.16415 263.0
[M+Na-2H]- 636.12497 236.6
[M]+ 615.14975 241.6
[M]- 615.15085 241.6
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