CID 504118

Chembl350980

Structural Information

Molecular Formula
C40H47BF3N5O7
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)CC(=O)NC7=CC=CC=C7C(=O)OC
InChI
InChI=1S/C40H47BF3N5O7/c1-7-30(41-55-32-26-16-24(37(26,2)3)17-39(32,5)56-41)48-33(51)29-18-38(4,19-31(50)47-27-14-9-8-13-25(27)35(53)54-6)36-46-21-28(34(52)49(29)36)45-20-22-11-10-12-23(15-22)40(42,43)44/h8-15,21,24,26,29-30,32,45H,7,16-20H2,1-6H3,(H,47,50)(H,48,51)/t24?,26?,29-,30-,32?,38-,39-/m0/s1
InChIKey
FHQCCLXYBQJBFQ-KQGVQOGSSA-N
Compound name
methyl 2-[[2-[(6S,8S)-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]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.35205 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.35933 264.2
[M+Na]+ 800.34127 269.4
[M-H]- 776.34477 264.1
[M+NH4]+ 795.38587 267.2
[M+K]+ 816.31521 264.7
[M+H-H2O]+ 760.34931 251.3
[M+HCOO]- 822.35025 268.3
[M+CH3COO]- 836.36590 271.3
[M+Na-2H]- 798.32672 279.7
[M]+ 777.35150 289.2
[M]- 777.35260 289.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.