CID 3012097

Bdbm9110

Structural Information

Molecular Formula
C37H43ClF3N7O7
SMILES
CC1=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/C37H43ClF3N7O7/c1-21-45-46-31(54-21)15-23(33(51)44-32-26-6-4-5-7-29(26)53-19-28(32)50)14-25(49)17-47-12-13-48(18-27(47)34(52)43-20-37(39,40)41)36(2,3)35-42-16-30(55-35)22-8-10-24(38)11-9-22/h4-11,16,23,25,27-28,32,49-50H,12-15,17-20H2,1-3H3,(H,43,52)(H,44,51)/t23-,25-,27-,28+,32-/m0/s1
InChIKey
WXJRLZOLQXZGDY-PIWAQKHNSA-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]-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

789.28644 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.29372 247.5
[M+Na]+ 812.27566 253.1
[M-H]- 788.27916 243.5
[M+NH4]+ 807.32026 249.4
[M+K]+ 828.24960 247.0
[M+H-H2O]+ 772.28370 231.3
[M+HCOO]- 834.28464 250.7
[M+CH3COO]- 848.30029 254.2
[M+Na-2H]- 810.26111 257.4
[M]+ 789.28589 271.8
[M]- 789.28699 271.8
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.