CID 122460381

Bomedemstat

Structural Information

Molecular Formula
C28H34FN7O2
SMILES
CN1CCN(CC1)C(=O)[C@H](CCCN[C@@H]2C[C@H]2C3=CC=C(C=C3)F)NC(=O)C4=CC=C(C=C4)N5C=CN=N5
InChI
InChI=1S/C28H34FN7O2/c1-34-15-17-35(18-16-34)28(38)25(3-2-12-30-26-19-24(26)20-4-8-22(29)9-5-20)32-27(37)21-6-10-23(11-7-21)36-14-13-31-33-36/h4-11,13-14,24-26,30H,2-3,12,15-19H2,1H3,(H,32,37)/t24-,25-,26+/m0/s1
InChIKey
KQKBMHGOHXOHTD-KKUQBAQOSA-N
Compound name
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

836
Patents

519.2758 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.28308 223.3
[M+Na]+ 542.26502 233.8
[M+NH4]+ 537.30962 226.7
[M+K]+ 558.23896 231.1
[M-H]- 518.26852 234.0
[M+Na-2H]- 540.25047 231.9
[M]+ 519.27525 228.4
[M]- 519.27635 228.4
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