CID 504093

(8r)-8-benzamido-8-methyl-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-n-[(1r)-1-(trimethyl[?]yl)propyl]-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide

Structural Information

Molecular Formula
C37H43BF3N5O5
SMILES
B1(OC2C3CC(C3(C)C)C[C@@]2(O1)C)[C@H](CC)NC(=O)C4C[C@@](C5=NC=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)(C)NC(=O)C7=CC=CC=C7
InChI
InChI=1S/C37H43BF3N5O5/c1-6-28(38-50-29-25-16-24(34(25,2)3)17-36(29,5)51-38)44-31(48)27-18-35(4,45-30(47)22-12-8-7-9-13-22)33-43-20-26(32(49)46(27)33)42-19-21-11-10-14-23(15-21)37(39,40)41/h7-15,20,24-25,27-29,42H,6,16-19H2,1-5H3,(H,44,48)(H,45,47)/t24?,25?,27?,28-,29?,35+,36-/m0/s1
InChIKey
WQWQMZMABKGGKY-DIUHEPEISA-N
Compound name
(8R)-8-benzamido-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

705.33093 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.33821 270.9
[M+Na]+ 728.32015 270.3
[M-H]- 704.32365 275.0
[M+NH4]+ 723.36475 270.2
[M+K]+ 744.29409 272.1
[M+H-H2O]+ 688.32819 253.6
[M+HCOO]- 750.32913 268.6
[M+CH3COO]- 764.34478 270.5
[M+Na-2H]- 726.30560 267.8
[M]+ 705.33038 280.6
[M]- 705.33148 280.6
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.