CID 15954474

Bdbm9138

Structural Information

Molecular Formula
C38H41Cl2F3N6O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC(=C(C=C3)Cl)Cl)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/C38H41Cl2F3N6O5/c39-30-8-7-27(16-31(30)40)48-11-9-25(19-48)18-47-12-13-49(32(21-47)37(53)45-23-38(41,42)43)20-28(50)15-26(14-24-4-3-10-44-17-24)36(52)46-35-29-5-1-2-6-34(29)54-22-33(35)51/h1-11,16-17,19,26,28,32-33,35,50-51H,12-15,18,20-23H2,(H,45,53)(H,46,52)/t26-,28+,32+,33-,35+/m1/s1
InChIKey
XZQIZKWFXZKEAV-NEYXLSCZSA-N
Compound name
(2S)-4-[[1-(3,4-dichlorophenyl)pyrrol-3-yl]methyl]-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]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.24677 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.25405 266.8
[M+Na]+ 811.23599 265.5
[M-H]- 787.23949 270.2
[M+NH4]+ 806.28059 256.2
[M+K]+ 827.20993 259.9
[M+H-H2O]+ 771.24403 251.3
[M+HCOO]- 833.24497 256.7
[M+CH3COO]- 847.26062 288.4
[M+Na-2H]- 809.22144 259.0
[M]+ 788.24622 264.4
[M]- 788.24732 264.4
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.