CID 3012093

Bdbm9106

Structural Information

Molecular Formula
C37H43F4N7O7
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)F)O)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O
InChI
InChI=1S/C37H43F4N7O7/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
HISPLUUULVMVNW-PIWAQKHNSA-N
Compound name
(2S)-4-[2-[5-(4-fluorophenyl)-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

773.316 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.32328 261.2
[M+Na]+ 796.30522 266.5
[M-H]- 772.30872 257.1
[M+NH4]+ 791.34982 262.9
[M+K]+ 812.27916 260.3
[M+H-H2O]+ 756.31326 244.5
[M+HCOO]- 818.31420 263.9
[M+CH3COO]- 832.32985 267.0
[M+Na-2H]- 794.29067 269.6
[M]+ 773.31545 285.4
[M]- 773.31655 285.4
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

No patent data available for this compound.