CID 504122

Chembl167809

Structural Information

Molecular Formula
C42H47BF3N5O5
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=CC8=CC=CC=C87
InChI
InChI=1S/C42H47BF3N5O5/c1-6-33(43-55-35-29-18-27(39(29,2)3)19-41(35,5)56-43)50-36(53)32-20-40(4,21-34(52)49-30-16-10-13-25-12-7-8-15-28(25)30)38-48-23-31(37(54)51(32)38)47-22-24-11-9-14-26(17-24)42(44,45)46/h7-17,23,27,29,32-33,35,47H,6,18-22H2,1-5H3,(H,49,52)(H,50,53)/t27?,29?,32-,33-,35?,40-,41-/m0/s1
InChIKey
KWKIGHPLOSHXMA-YFUDBYGISA-N
Compound name
(6S,8S)-8-methyl-8-[2-(naphthalen-1-ylamino)-2-oxoethyl]-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

769.36224 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.36952 282.4
[M+Na]+ 792.35146 281.0
[M-H]- 768.35496 286.5
[M+NH4]+ 787.39606 279.8
[M+K]+ 808.32540 282.5
[M+H-H2O]+ 752.35950 263.1
[M+HCOO]- 814.36044 277.7
[M+CH3COO]- 828.37609 280.5
[M+Na-2H]- 790.33691 281.8
[M]+ 769.36169 294.1
[M]- 769.36279 294.1
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.