CID 66550890

Bms-906024

Structural Information

Molecular Formula
C26H26F6N4O3
SMILES
CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC=CC=C3
InChI
InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1
InChIKey
AYOUDDAETNMCBW-GSHUGGBRSA-N
Compound name
(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

462
Patents

556.1909 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.19818 201.3
[M+Na]+ 579.18012 202.4
[M+NH4]+ 574.22472 199.9
[M+K]+ 595.15406 201.4
[M-H]- 555.18362 195.0
[M+Na-2H]- 577.16557 200.4
[M]+ 556.19035 199.0
[M]- 556.19145 199.0
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