CID 504114

Chembl350871

Structural Information

Molecular Formula
C37H43BF4N6O5
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=C(C=C7)F
InChI
InChI=1S/C37H43BF4N6O5/c1-6-28(38-52-29-25-15-22(34(25,2)3)16-36(29,5)53-38)46-30(49)27-17-35(4,47-33(51)45-24-12-10-23(39)11-13-24)32-44-19-26(31(50)48(27)32)43-18-20-8-7-9-21(14-20)37(40,41)42/h7-14,19,22,25,27-29,43H,6,15-18H2,1-5H3,(H,46,49)(H2,45,47,51)/t22?,25?,27-,28-,29?,35+,36-/m0/s1
InChIKey
UPBCVHYXJCTEER-MUEVBLDDSA-N
Compound name
(6S,8R)-8-[(4-fluorophenyl)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

738.3324 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.33968 261.1
[M+Na]+ 761.32162 266.7
[M-H]- 737.32512 260.0
[M+NH4]+ 756.36622 264.2
[M+K]+ 777.29556 263.8
[M+H-H2O]+ 721.32966 248.4
[M+HCOO]- 783.33060 265.3
[M+CH3COO]- 797.34625 268.3
[M+Na-2H]- 759.30707 277.7
[M]+ 738.33185 286.6
[M]- 738.33295 286.6
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.