CID 164809721

Aleniglipron

Structural Information

Molecular Formula
C49H55FN9O6P
SMILES
CCP(=O)(CC)C1=C(C=C(C=C1)N2C=CN(C2=O)C3=C4[C@@H](N(CCC4=NN3C5=CC(=C(C(=C5)C)F)C)C(=O)C6=CC7=C(N6[C@]8(C[C@@H]8C)C9=NOC(=O)N9)C=CC(=C7)C1CCOCC1)C)NC
InChI
InChI=1S/C49H55FN9O6P/c1-8-66(63,9-2)41-13-11-35(26-38(41)51-7)56-18-19-57(48(56)62)44-42-31(6)55(17-14-37(42)53-59(44)36-22-28(3)43(50)29(4)23-36)45(60)40-25-34-24-33(32-15-20-64-21-16-32)10-12-39(34)58(40)49(27-30(49)5)46-52-47(61)65-54-46/h10-13,18-19,22-26,30-32,51H,8-9,14-17,20-21,27H2,1-7H3,(H,52,54,61)/t30-,31-,49-/m0/s1
InChIKey
CPOJUYUGONJVPZ-WIXASUBBSA-N
Compound name
3-[(1S,2S)-1-[2-[(4S)-3-[3-[4-diethylphosphoryl-3-(methylamino)phenyl]-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(oxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

915.3997 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.40698 234.2
[M+Na]+ 938.38892 249.0
[M-H]- 914.39242 232.5
[M+NH4]+ 933.43352 238.8
[M+K]+ 954.36286 238.0
[M+H-H2O]+ 898.39696 217.1
[M+HCOO]- 960.39790 240.3
[M+CH3COO]- 974.41355 243.7
[M+Na-2H]- 936.37437 232.4
[M]+ 915.39915 258.6
[M]- 915.40025 258.6
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