CID 10234378

Bdbm9096

Structural Information

Molecular Formula
C40H41ClF3N5O7
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(O4)C=NC=C5)C(=O)N[C@@H]6[C@@H](COC7=CC=CC=C67)O)O
InChI
InChI=1S/C40H41ClF3N5O7/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)15-26(17-30-16-25-11-12-45-18-36(25)56-30)38(52)47-37-31-3-1-2-4-35(31)54-22-33(37)51/h1-12,16,18,26,28,32-33,37,50-51H,13-15,17,19-23H2,(H,46,53)(H,47,52)/t26-,28-,32-,33+,37-/m0/s1
InChIKey
JIINVZHJRITJBO-RKJBDEQDSA-N
Compound name
(2S)-4-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-[(2S,4S)-4-(furo[2,3-c]pyridin-2-ylmethyl)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.26465 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.27193 270.9
[M+Na]+ 818.25387 269.7
[M-H]- 794.25737 279.1
[M+NH4]+ 813.29847 260.4
[M+K]+ 834.22781 268.3
[M+H-H2O]+ 778.26191 257.9
[M+HCOO]- 840.26285 266.0
[M+CH3COO]- 854.27850 261.1
[M+Na-2H]- 816.23932 268.1
[M]+ 795.26410 281.9
[M]- 795.26520 281.9
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.