CID 3012098

Bdbm9111

Structural Information

Molecular Formula
C39H47ClF3N7O7
SMILES
CCCC1=NN=C(O1)C[C@H](C[C@@H](CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)C3=NC=C(O3)C4=CC=C(C=C4)Cl)O)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O
InChI
InChI=1S/C39H47ClF3N7O7/c1-4-7-32-47-48-33(57-32)17-24(35(53)46-34-27-8-5-6-9-30(27)55-21-29(34)52)16-26(51)19-49-14-15-50(20-28(49)36(54)45-22-39(41,42)43)38(2,3)37-44-18-31(56-37)23-10-12-25(40)13-11-23/h5-6,8-13,18,24,26,28-29,34,51-52H,4,7,14-17,19-22H2,1-3H3,(H,45,54)(H,46,53)/t24-,26-,28-,29+,34-/m0/s1
InChIKey
LQJQQYDNVOMBJD-YMDWUBKOSA-N
Compound name
(2S)-4-[2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-[(5-propyl-1,3,4-oxadiazol-2-yl)methyl]pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

817.31775 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.32503 252.8
[M+Na]+ 840.30697 258.5
[M-H]- 816.31047 248.9
[M+NH4]+ 835.35157 254.7
[M+K]+ 856.28091 252.1
[M+H-H2O]+ 800.31501 236.5
[M+HCOO]- 862.31595 255.9
[M+CH3COO]- 876.33160 259.2
[M+Na-2H]- 838.29242 262.9
[M]+ 817.31720 277.2
[M]- 817.31830 277.2
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

No patent data available for this compound.