CID 504110

Chembl434672

Structural Information

Molecular Formula
C38H46BF3N6O5S
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=C7)SC
InChI
InChI=1S/C38H46BF3N6O5S/c1-7-29(39-52-30-26-15-23(35(26,2)3)17-37(30,5)53-39)46-31(49)28-18-36(4,47-34(51)45-24-12-9-13-25(16-24)54-6)33-44-20-27(32(50)48(28)33)43-19-21-10-8-11-22(14-21)38(40,41)42/h8-14,16,20,23,26,28-30,43H,7,15,17-19H2,1-6H3,(H,46,49)(H2,45,47,51)/t23?,26?,28-,29-,30?,36+,37-/m0/s1
InChIKey
XUNMNTFDHZCKBF-VBVWFVLMSA-N
Compound name
(6S,8R)-8-methyl-8-[(3-methylsulfanylphenyl)carbamoylamino]-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

766.3295 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.33678 260.4
[M+Na]+ 789.31872 267.7
[M-H]- 765.32222 260.0
[M+NH4]+ 784.36332 264.4
[M+K]+ 805.29266 263.9
[M+H-H2O]+ 749.32676 248.7
[M+HCOO]- 811.32770 265.5
[M+CH3COO]- 825.34335 268.5
[M+Na-2H]- 787.30417 277.8
[M]+ 766.32895 290.5
[M]- 766.33005 290.5
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.