CID 504099

Chembl354460

Structural Information

Molecular Formula
C38H46BF3N6O6
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=C7OC
InChI
InChI=1S/C38H46BF3N6O6/c1-7-29(39-53-30-24-16-23(35(24,2)3)17-37(30,5)54-39)46-31(49)27-18-36(4,47-34(51)45-25-13-8-9-14-28(25)52-6)33-44-20-26(32(50)48(27)33)43-19-21-11-10-12-22(15-21)38(40,41)42/h8-15,20,23-24,27,29-30,43H,7,16-19H2,1-6H3,(H,46,49)(H2,45,47,51)/t23?,24?,27-,29-,30?,36+,37-/m0/s1
InChIKey
GXBAHWKJQUCDRB-HGNWYHMCSA-N
Compound name
(6S,8R)-8-[(2-methoxyphenyl)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

750.3524 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.35968 261.9
[M+Na]+ 773.34162 267.1
[M-H]- 749.34512 260.6
[M+NH4]+ 768.38622 264.8
[M+K]+ 789.31556 264.2
[M+H-H2O]+ 733.34966 249.1
[M+HCOO]- 795.35060 265.9
[M+CH3COO]- 809.36625 268.9
[M+Na-2H]- 771.32707 278.4
[M]+ 750.35185 286.7
[M]- 750.35295 286.7
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.