CID 15955611

Bdbm9094

Structural Information

Molecular Formula
C40H41ClF3N5O5S2
SMILES
C1CN([C@@H](CN1CC2=CC=C(S2)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/C40H41ClF3N5O5S2/c41-27-7-5-24(6-8-27)35-10-9-29(55-35)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)47-37-31-3-1-2-4-34(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
ANNUMOOPAZTSPK-PDUYYWEESA-N
Compound name
(2S)-4-[[5-(4-chlorophenyl)thiophen-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

827.219 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.22628 261.3
[M+Na]+ 850.20822 260.9
[M-H]- 826.21172 267.2
[M+NH4]+ 845.25282 254.4
[M+K]+ 866.18216 256.3
[M+H-H2O]+ 810.21626 252.9
[M+HCOO]- 872.21720 251.4
[M+CH3COO]- 886.23285 260.5
[M+Na-2H]- 848.19367 257.4
[M]+ 827.21845 263.3
[M]- 827.21955 263.3
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.