CID 154618426

Navepdekinra

Structural Information

Molecular Formula
C33H48FN7O4
SMILES
CCC(=O)N[C@H]([C@@H](C)C1=CC(=C(C=C1)NC(=O)[C@H](C2CCC(CC2)C)NC(=O)C3=CC=NN3CC)F)C(=O)N4CCN(CC4)C
InChI
InChI=1S/C33H48FN7O4/c1-6-28(42)37-29(33(45)40-18-16-39(5)17-19-40)22(4)24-12-13-26(25(34)20-24)36-32(44)30(23-10-8-21(3)9-11-23)38-31(43)27-14-15-35-41(27)7-2/h12-15,20-23,29-30H,6-11,16-19H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)/t21?,22-,23?,29+,30-/m0/s1
InChIKey
WEXJUHWVWXUMKQ-WCANEDETSA-N
Compound name
2-ethyl-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

625.3752 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.38248 247.1
[M+Na]+ 648.36442 241.9
[M-H]- 624.36792 251.1
[M+NH4]+ 643.40902 242.6
[M+K]+ 664.33836 238.9
[M+H-H2O]+ 608.37246 233.9
[M+HCOO]- 670.37340 251.4
[M+CH3COO]- 684.38905 275.5
[M+Na-2H]- 646.34987 235.0
[M]+ 625.37465 239.8
[M]- 625.37575 239.8
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.