CID 3012105

Bdbm9118

Structural Information

Molecular Formula
C37H45F3N8O8
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(=CN=C4)OC)O)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O
InChI
InChI=1S/C37H45F3N8O8/c1-21-45-46-31(55-21)13-22(33(51)44-32-26-7-5-6-8-29(26)54-19-28(32)50)11-24(49)17-47-9-10-48(18-27(47)34(52)43-20-37(38,39)40)36(2,3)35-42-16-30(56-35)23-12-25(53-4)15-41-14-23/h5-8,12,14-16,22,24,27-28,32,49-50H,9-11,13,17-20H2,1-4H3,(H,43,52)(H,44,51)/t22-,24-,27-,28+,32-/m0/s1
InChIKey
HJXVEDOOQNKVPF-DYBWSJNHSA-N
Compound name
(2S)-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]-4-[2-[5-(5-methoxypyridin-3-yl)-1,3-oxazol-2-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.33124 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.33852 257.9
[M+Na]+ 809.32046 262.5
[M-H]- 785.32396 252.0
[M+NH4]+ 804.36506 258.8
[M+K]+ 825.29440 255.4
[M+H-H2O]+ 769.32850 241.0
[M+HCOO]- 831.32944 259.8
[M+CH3COO]- 845.34509 263.0
[M+Na-2H]- 807.30591 263.6
[M]+ 786.33069 280.3
[M]- 786.33179 280.3
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.