CID 10190433

Bdbm9122

Structural Information

Molecular Formula
C38H43F3N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC=CC=C3)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=CN=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C38H43F3N6O5/c39-38(40,41)25-43-37(51)32-23-45(20-27-12-14-46(21-27)29-8-2-1-3-9-29)15-16-47(32)22-30(48)18-28(17-26-7-6-13-42-19-26)36(50)44-35-31-10-4-5-11-34(31)52-24-33(35)49/h1-14,19,21,28,30,32-33,35,48-49H,15-18,20,22-25H2,(H,43,51)(H,44,50)/t28-,30+,32+,33-,35+/m1/s1
InChIKey
WIUDTZXSQKGXHD-ZUHKWECKSA-N
Compound name
(2S)-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-4-[(1-phenylpyrrol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

720.3247 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.33198 258.4
[M+Na]+ 743.31392 254.1
[M-H]- 719.31742 261.5
[M+NH4]+ 738.35852 247.6
[M+K]+ 759.28786 249.0
[M+H-H2O]+ 703.32196 241.9
[M+HCOO]- 765.32290 256.7
[M+CH3COO]- 779.33855 280.6
[M+Na-2H]- 741.29937 252.3
[M]+ 720.32415 249.7
[M]- 720.32525 249.7
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