CID 504105

Chembl435265

Structural Information

Molecular Formula
C38H44BF3N6O7
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=C7C(=O)O
InChI
InChI=1S/C38H44BF3N6O7/c1-6-28(39-54-29-24-15-22(35(24,2)3)16-37(29,5)55-39)46-30(49)27-17-36(4,47-34(53)45-25-13-8-7-12-23(25)32(51)52)33-44-19-26(31(50)48(27)33)43-18-20-10-9-11-21(14-20)38(40,41)42/h7-14,19,22,24,27-29,43H,6,15-18H2,1-5H3,(H,46,49)(H,51,52)(H2,45,47,53)/t22?,24?,27-,28-,29?,36+,37-/m0/s1
InChIKey
QVPSOYDOMDPXLQ-VQFFNFRPSA-N
Compound name
2-[[(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]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.33167 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.33895 262.0
[M+Na]+ 787.32089 266.6
[M-H]- 763.32439 261.2
[M+NH4]+ 782.36549 264.9
[M+K]+ 803.29483 264.1
[M+H-H2O]+ 747.32893 248.9
[M+HCOO]- 809.32987 265.9
[M+CH3COO]- 823.34552 269.0
[M+Na-2H]- 785.30634 279.0
[M]+ 764.33112 287.9
[M]- 764.33222 287.9
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.