CID 73294953

Pmid27998201-compound-7

Structural Information

Molecular Formula
C24H21F2IN4O4S
SMILES
C1CC1(C#N)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)C4=C(C=C(C=N4)I)F)S(=O)(=O)C5=CC=CC=C5F
InChI
InChI=1S/C24H21F2IN4O4S/c25-16-3-1-2-4-19(16)36(34,35)15-10-18(21(32)30-23(13-28)5-6-23)31(12-15)22(33)24(7-8-24)20-17(26)9-14(27)11-29-20/h1-4,9,11,15,18H,5-8,10,12H2,(H,30,32)/t15-,18+/m1/s1
InChIKey
ZEFHIBBPLAGQMT-QAPCUYQASA-N
Compound name
(2S,4R)-N-(1-cyanocyclopropyl)-1-[1-(3-fluoro-5-iodopyridin-2-yl)cyclopropanecarbonyl]-4-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

626.0296 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.03688 202.6
[M+Na]+ 649.01882 206.4
[M+NH4]+ 644.06342 203.3
[M+K]+ 664.99276 202.4
[M-H]- 625.02232 204.3
[M+Na-2H]- 647.00427 202.4
[M]+ 626.02905 204.2
[M]- 626.03015 204.2
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

patents stripe