CID 3012094

Bdbm9107

Structural Information

Molecular Formula
C39H47F4N7O7
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)F)O)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O
InChI
InChI=1S/C39H47F4N7O7/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
APVIVOKQVLVAHK-YMDWUBKOSA-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]-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

801.3473 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.35458 266.6
[M+Na]+ 824.33652 271.9
[M-H]- 800.34002 262.4
[M+NH4]+ 819.38112 268.2
[M+K]+ 840.31046 265.4
[M+H-H2O]+ 784.34456 249.7
[M+HCOO]- 846.34550 269.1
[M+CH3COO]- 860.36115 272.1
[M+Na-2H]- 822.32197 275.1
[M]+ 801.34675 290.8
[M]- 801.34785 290.8
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.