CID 24737673

Bms-824393

Structural Information

Molecular Formula
C45H49N9O2
SMILES
CN(C)[C@H](C1=CC=CC=C1)C(=O)N2CCC[C@H]2C3=NC=C(N3)C4=CC=C(C=C4)C5=NC=C(C=C5)C6=CN=C(N6)[C@@H]7CCCN7C(=O)[C@@H](C8=CC=CC=C8)N(C)C
InChI
InChI=1S/C45H49N9O2/c1-51(2)40(32-13-7-5-8-14-32)44(55)53-25-11-17-38(53)42-47-28-36(49-42)31-21-19-30(20-22-31)35-24-23-34(27-46-35)37-29-48-43(50-37)39-18-12-26-54(39)45(56)41(52(3)4)33-15-9-6-10-16-33/h5-10,13-16,19-24,27-29,38-41H,11-12,17-18,25-26H2,1-4H3,(H,47,49)(H,48,50)/t38-,39-,40+,41+/m0/s1
InChIKey
BITWNWQEFDHWMO-LETRWZBTSA-N
Compound name
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

747.40094 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.40822 239.9
[M+Na]+ 770.39016 235.7
[M-H]- 746.39366 257.6
[M+NH4]+ 765.43476 231.6
[M+K]+ 786.36410 231.1
[M+H-H2O]+ 730.39820 226.8
[M+HCOO]- 792.39914 247.8
[M+CH3COO]- 806.41479 241.1
[M+Na-2H]- 768.37561 226.8
[M]+ 747.40039 236.7
[M]- 747.40149 236.7
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

patents stripe