CID 504207

Chembl15861

Structural Information

Molecular Formula
C38H43BClF3N4O5
SMILES
B1(OC2CC3CC([C@]2(O1)C)C3(C)C)[C@H](CC=C)NC(=O)[C@@H]4C[C@H](C5=C(N=C(C(=O)N45)NCC6=CC(=CC=C6)C(F)(F)F)Cl)CC7=CC=C(C=C7)OC
InChI
InChI=1S/C38H43BClF3N4O5/c1-6-8-30(39-51-29-19-25-18-28(36(25,2)3)37(29,4)52-39)45-34(48)27-17-23(15-21-11-13-26(50-5)14-12-21)31-32(40)46-33(35(49)47(27)31)44-20-22-9-7-10-24(16-22)38(41,42)43/h6-7,9-14,16,23,25,27-30H,1,8,15,17-20H2,2-5H3,(H,44,46)(H,45,48)/t23-,25?,27+,28?,29?,30+,37-/m1/s1
InChIKey
NUDRCFFRFVAZHB-DTDIWWSVSA-N
Compound name
(6S,8R)-1-chloro-8-[(4-methoxyphenyl)methyl]-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

738.2967 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.30398 278.3
[M+Na]+ 761.28592 279.7
[M-H]- 737.28942 282.6
[M+NH4]+ 756.33052 276.3
[M+K]+ 777.25986 279.2
[M+H-H2O]+ 721.29396 261.5
[M+HCOO]- 783.29490 271.8
[M+CH3COO]- 797.31055 278.0
[M+Na-2H]- 759.27137 271.9
[M]+ 738.29615 292.0
[M]- 738.29725 292.0
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.