CID 504097

Chembl163850

Structural Information

Molecular Formula
C37H43BClF3N6O5
SMILES
B1(OC2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)[C@@H]4C[C@@](C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)NC(=O)NC7=CC=CC=C7Cl
InChI
InChI=1S/C37H43BClF3N6O5/c1-6-28(38-52-29-23-15-22(34(23,2)3)16-36(29,5)53-38)46-30(49)27-17-35(4,47-33(51)45-25-13-8-7-12-24(25)39)32-44-19-26(31(50)48(27)32)43-18-20-10-9-11-21(14-20)37(40,41)42/h7-14,19,22-23,27-29,43H,6,15-18H2,1-5H3,(H,46,49)(H2,45,47,51)/t22?,23?,27-,28-,29?,35+,36-/m0/s1
InChIKey
NJLCPAHJPGDKBY-GZWSCSFWSA-N
Compound name
(6S,8R)-8-[(2-chlorophenyl)carbamoylamino]-8-methyl-4-oxo-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

754.30286 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.31014 247.1
[M+Na]+ 777.29208 253.0
[M-H]- 753.29558 246.2
[M+NH4]+ 772.33668 250.4
[M+K]+ 793.26602 250.2
[M+H-H2O]+ 737.30012 260.4
[M+HCOO]- 799.30106 251.8
[M+CH3COO]- 813.31671 255.2
[M+Na-2H]- 775.27753 265.2
[M]+ 754.30231 272.7
[M]- 754.30341 272.7
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.