CID 504104

Chembl163654

Structural Information

Molecular Formula
C39H46BF3N6O7
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)C(=O)OC
InChI
InChI=1S/C39H46BF3N6O7/c1-7-29(40-55-30-26-16-24(36(26,2)3)17-38(30,5)56-40)47-31(50)28-18-37(4,48-35(53)46-25-13-9-11-22(15-25)33(52)54-6)34-45-20-27(32(51)49(28)34)44-19-21-10-8-12-23(14-21)39(41,42)43/h8-15,20,24,26,28-30,44H,7,16-19H2,1-6H3,(H,47,50)(H2,46,48,53)/t24?,26?,28-,29-,30?,37+,38-/m0/s1
InChIKey
QITCPPKBAVNIRZ-ISMAWZHCSA-N
Compound name
methyl 3-[[(6S,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]carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.3473 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.35458 264.7
[M+Na]+ 801.33652 269.5
[M-H]- 777.34002 264.2
[M+NH4]+ 796.38112 267.7
[M+K]+ 817.31046 266.2
[M+H-H2O]+ 761.34456 251.7
[M+HCOO]- 823.34550 268.7
[M+CH3COO]- 837.36115 271.7
[M+Na-2H]- 799.32197 281.8
[M]+ 778.34675 290.8
[M]- 778.34785 290.8
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.