CID 504095

Phenyl (8r)-6-[({(1r)-1-[(7as)-5,5,7a-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]propyl}amino)carbonyl]-8-methyl-4-oxo-3-{[3-(trifluoromethyl)benzyl]amino}-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrimidin-8-ylcarbamate

Structural Information

Molecular Formula
C37H43BF3N5O6
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)OC7=CC=CC=C7
InChI
InChI=1S/C37H43BF3N5O6/c1-6-28(38-51-29-25-16-23(34(25,2)3)17-36(29,5)52-38)44-30(47)27-18-35(4,45-33(49)50-24-13-8-7-9-14-24)32-43-20-26(31(48)46(27)32)42-19-21-11-10-12-22(15-21)37(39,40)41/h7-15,20,23,25,27-29,42H,6,16-19H2,1-5H3,(H,44,47)(H,45,49)/t23?,25?,27?,28-,29?,35+,36-/m0/s1
InChIKey
MDURQLAPWDIBKE-DAHBAZPVSA-N
Compound name
phenyl N-[(8R)-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-6-[[(1R)-1-[(6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]-6,7-dihydropyrrolo[1,2-a]pyrimidin-8-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.32587 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.33315 271.9
[M+Na]+ 744.31509 270.8
[M-H]- 720.31859 276.0
[M+NH4]+ 739.35969 270.6
[M+K]+ 760.28903 273.8
[M+H-H2O]+ 704.32313 254.8
[M+HCOO]- 766.32407 269.7
[M+CH3COO]- 780.33972 271.4
[M+Na-2H]- 742.30054 270.3
[M]+ 721.32532 282.8
[M]- 721.32642 282.8
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.