CID 504094

(8r)-8-methyl-4-oxo-8-[(2-phenylacetyl)amino]-3-[[3-(trifluoromethyl)phenyl]methylamino]-n-[(1r)-1-(trimethyl[?]yl)propyl]-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide

Structural Information

Molecular Formula
C38H45BF3N5O5
SMILES
B1(OC2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)C4C[C@@](C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)NC(=O)CC7=CC=CC=C7
InChI
InChI=1S/C38H45BF3N5O5/c1-6-29(39-51-31-26-17-25(35(26,2)3)18-37(31,5)52-39)45-32(49)28-19-36(4,46-30(48)16-22-11-8-7-9-12-22)34-44-21-27(33(50)47(28)34)43-20-23-13-10-14-24(15-23)38(40,41)42/h7-15,21,25-26,28-29,31,43H,6,16-20H2,1-5H3,(H,45,49)(H,46,48)/t25?,26?,28?,29-,31?,36+,37-/m0/s1
InChIKey
VADLJAJIKZBLLN-AOALXAHTSA-N
Compound name
(8R)-8-methyl-4-oxo-8-[(2-phenylacetyl)amino]-3-[[3-(trifluoromethyl)phenyl]methylamino]-N-[(1R)-1-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

719.34656 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.35384 274.8
[M+Na]+ 742.33578 273.7
[M-H]- 718.33928 278.7
[M+NH4]+ 737.38038 273.6
[M+K]+ 758.30972 275.5
[M+H-H2O]+ 702.34382 257.3
[M+HCOO]- 764.34476 272.2
[M+CH3COO]- 778.36041 274.0
[M+Na-2H]- 740.32123 271.3
[M]+ 719.34601 284.7
[M]- 719.34711 284.7
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

No patent data available for this compound.