CID 169160620

Simepdekinra (usan)

Structural Information

Molecular Formula
C35H50FN7O5
SMILES
CCN1C(=CC=N1)C(=O)N[C@@H](C(C2CC2)C3CC3)C(=O)NC4=C(C=C(C=C4)[C@H](C)[C@H](C(=O)N5CCN([C@@H](C5)C)C)NC(=O)[C@H](C)OC)F
InChI
InChI=1S/C35H50FN7O5/c1-7-43-28(14-15-37-43)33(45)40-31(29(23-8-9-23)24-10-11-24)34(46)38-27-13-12-25(18-26(27)36)21(3)30(39-32(44)22(4)48-6)35(47)42-17-16-41(5)20(2)19-42/h12-15,18,20-24,29-31H,7-11,16-17,19H2,1-6H3,(H,38,46)(H,39,44)(H,40,45)/t20-,21+,22+,30-,31+/m1/s1
InChIKey
VINZZWRHTZGGES-MGVNFOJVSA-N
Compound name
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

667.38574 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.39302 237.7
[M+Na]+ 690.37496 234.8
[M-H]- 666.37846 244.1
[M+NH4]+ 685.41956 225.2
[M+K]+ 706.34890 229.5
[M+H-H2O]+ 650.38300 231.2
[M+HCOO]- 712.38394 244.1
[M+CH3COO]- 726.39959 278.9
[M+Na-2H]- 688.36041 225.9
[M]+ 667.38519 240.1
[M]- 667.38629 240.1
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.