CID 504124

Chembl164692

Structural Information

Molecular Formula
C39H46BF3N6O6
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)N
InChI
InChI=1S/C39H46BF3N6O6/c1-6-29(40-54-31-25-15-23(36(25,2)3)16-38(31,5)55-40)48-33(52)28-17-37(4,18-30(50)47-26-13-8-7-12-24(26)32(44)51)35-46-20-27(34(53)49(28)35)45-19-21-10-9-11-22(14-21)39(41,42)43/h7-14,20,23,25,28-29,31,45H,6,15-19H2,1-5H3,(H2,44,51)(H,47,50)(H,48,52)/t23?,25?,28-,29-,31?,37-,38-/m0/s1
InChIKey
IUXHHHWNSDPWSF-HLEAQAMMSA-N
Compound name
(6S,8S)-8-[2-(2-carbamoylanilino)-2-oxoethyl]-8-methyl-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

762.3524 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.35968 262.9
[M+Na]+ 785.34162 268.0
[M-H]- 761.34512 262.5
[M+NH4]+ 780.38622 266.1
[M+K]+ 801.31556 265.1
[M+H-H2O]+ 745.34966 249.8
[M+HCOO]- 807.35060 267.1
[M+CH3COO]- 821.36625 270.1
[M+Na-2H]- 783.32707 280.3
[M]+ 762.35185 290.1
[M]- 762.35295 290.1
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.