CID 73388393

Bms-986115

Structural Information

Molecular Formula
C26H25F7N4O3
SMILES
CC1=C2C(=CC=C1)C(=N[C@@H](C(=O)N2)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC(=CC=C3)F
InChI
InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1
InChIKey
SRJNRAQUSAVENA-GSHUGGBRSA-N
Compound name
(2S,3R)-N'-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

120
Patents

574.18146 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.18874 199.7
[M+Na]+ 597.17068 200.0
[M+NH4]+ 592.21528 197.8
[M+K]+ 613.14462 199.3
[M-H]- 573.17418 192.9
[M+Na-2H]- 595.15613 197.9
[M]+ 574.18091 197.1
[M]- 574.18201 197.1
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