CID 23654987

Bi-44370

Structural Information

Molecular Formula
C35H47N5O6
SMILES
CC1=CC(=CC(=C1O)C)C[C@H](C(=O)N2CCC(CC2)N3CCOCC3)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O
InChI
InChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/t31-/m1/s1
InChIKey
HTLWMOKBJQKDIJ-WJOKGBTCSA-N
Compound name
[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

56
Patents

633.35266 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.35994 254.2
[M+Na]+ 656.34188 250.1
[M-H]- 632.34538 259.0
[M+NH4]+ 651.38648 245.0
[M+K]+ 672.31582 250.1
[M+H-H2O]+ 616.34992 237.3
[M+HCOO]- 678.35086 247.6
[M+CH3COO]- 692.36651 251.9
[M+Na-2H]- 654.32733 243.3
[M]+ 633.35211 240.0
[M]- 633.35321 240.0
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

patents stripe