CID 15955610

Bdbm9093

Structural Information

Molecular Formula
C40H41ClF3N5O6S
SMILES
C1CN([C@@H](CN1CC2=CC=C(O2)C3=CC=C(C=C3)Cl)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=CC5=C(S4)C=CN=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C40H41ClF3N5O6S/c41-27-7-5-24(6-8-27)34-10-9-29(55-34)20-48-13-14-49(32(21-48)39(53)46-23-40(42,43)44)19-28(50)15-25(16-30-17-26-18-45-12-11-36(26)56-30)38(52)47-37-31-3-1-2-4-35(31)54-22-33(37)51/h1-12,17-18,25,28,32-33,37,50-51H,13-16,19-23H2,(H,46,53)(H,47,52)/t25-,28-,32-,33+,37-/m0/s1
InChIKey
JHXAGQHXTOUOAK-PDUYYWEESA-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]-5-oxo-4-(thieno[3,2-c]pyridin-2-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

811.2418 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.24908 267.3
[M+Na]+ 834.23102 266.6
[M-H]- 810.23452 274.7
[M+NH4]+ 829.27562 258.7
[M+K]+ 850.20496 263.8
[M+H-H2O]+ 794.23906 256.6
[M+HCOO]- 856.24000 260.1
[M+CH3COO]- 870.25565 266.6
[M+Na-2H]- 832.21647 261.0
[M]+ 811.24125 269.2
[M]- 811.24235 269.2
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.