CID 3012101

Bdbm9114

Structural Information

Molecular Formula
C36H40ClF3N6O7
SMILES
CC1=NN=C(O1)C[C@H](C[C@@H](CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)CC3=CC=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/C36H40ClF3N6O7/c1-21-43-44-32(52-21)15-23(34(49)42-33-27-4-2-3-5-31(27)51-19-29(33)48)14-25(47)16-46-13-12-45(18-28(46)35(50)41-20-36(38,39)40)17-26-10-11-30(53-26)22-6-8-24(37)9-7-22/h2-11,23,25,28-29,33,47-48H,12-20H2,1H3,(H,41,50)(H,42,49)/t23-,25-,28-,29+,33-/m0/s1
InChIKey
HATHUICDJFFBJK-TZGIZZSYSA-N
Compound name
(2S)-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-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

760.2599 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.26718 266.7
[M+Na]+ 783.24912 266.3
[M-H]- 759.25262 273.8
[M+NH4]+ 778.29372 255.8
[M+K]+ 799.22306 264.6
[M+H-H2O]+ 743.25716 253.6
[M+HCOO]- 805.25810 262.4
[M+CH3COO]- 819.27375 285.6
[M+Na-2H]- 781.23457 259.7
[M]+ 760.25935 272.1
[M]- 760.26045 272.1
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.