CID 504203

Chembl15632

Structural Information

Molecular Formula
C30H35BClF3N4O4
SMILES
B1(OC2CC3CC([C@]2(O1)C)C3(C)C)[C@H](CC=C)NC(=O)[C@@H]4CCC5=C(N=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)Cl
InChI
InChI=1S/C30H35BClF3N4O4/c1-5-7-23(31-42-22-14-18-13-21(28(18,2)3)29(22,4)43-31)37-26(40)20-11-10-19-24(32)38-25(27(41)39(19)20)36-15-16-8-6-9-17(12-16)30(33,34)35/h5-6,8-9,12,18,20-23H,1,7,10-11,13-15H2,2-4H3,(H,36,38)(H,37,40)/t18?,20-,21?,22?,23-,29+/m0/s1
InChIKey
NNFFVPJLWZKFGN-YMIVREHKSA-N
Compound name
(6S)-1-chloro-4-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]-N-[(1R)-1-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]but-3-enyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2392 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.24648 250.8
[M+Na]+ 641.22842 253.8
[M-H]- 617.23192 252.8
[M+NH4]+ 636.27302 254.0
[M+K]+ 657.20236 252.6
[M+H-H2O]+ 601.23646 236.3
[M+HCOO]- 663.23740 245.9
[M+CH3COO]- 677.25305 252.8
[M+Na-2H]- 639.21387 247.1
[M]+ 618.23865 262.7
[M]- 618.23975 262.7
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.