CID 15954467

Bdbm9129

Structural Information

Molecular Formula
C39H42F3N7O5
SMILES
C1CN([C@@H](CN1CC2=CN(C=C2)C3=CC=CC(=C3)C#N)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=CN=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI
InChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-28-10-12-48(21-28)30-7-3-5-26(16-30)18-43)13-14-49(33)22-31(50)17-29(15-27-6-4-11-44-19-27)37(52)46-36-32-8-1-2-9-35(32)54-24-34(36)51/h1-12,16,19,21,29,31,33-34,36,50-51H,13-15,17,20,22-25H2,(H,45,53)(H,46,52)/t29-,31+,33+,34-,36+/m1/s1
InChIKey
QAEDTXWPNADCED-SSWFPHBZSA-N
Compound name
(2S)-4-[[1-(3-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

745.31995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.32723 260.8
[M+Na]+ 768.30917 259.3
[M-H]- 744.31267 259.7
[M+NH4]+ 763.35377 249.1
[M+K]+ 784.28311 251.1
[M+H-H2O]+ 728.31721 238.2
[M+HCOO]- 790.31815 256.5
[M+CH3COO]- 804.33380 286.6
[M+Na-2H]- 766.29462 253.1
[M]+ 745.31940 247.2
[M]- 745.32050 247.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.