CID 504226

Chembl428527

Structural Information

Molecular Formula
C42H47BClFN4O4
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)F)Cl)CCCC7=CC=CC8=CC=CC=C87
InChI
InChI=1S/C42H47BClFN4O4/c1-5-11-35(43-52-34-23-29-22-33(41(29,2)3)42(34,4)53-43)47-39(50)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(44)48-38(40(51)49(32)36)46-24-25-12-8-18-30(45)20-25/h5-9,12-15,18-20,28-29,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,46,48)(H,47,50)/t28-,29?,32+,33?,34?,35+,42-/m1/s1
InChIKey
DSTYEPHCDFGJLQ-GBISQRIMSA-N
Compound name
(6S,8R)-1-chloro-3-[(3-fluorophenyl)methylamino]-8-(3-naphthalen-1-ylpropyl)-4-oxo-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

736.3363 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.34358 273.0
[M+Na]+ 759.32552 273.5
[M-H]- 735.32902 279.5
[M+NH4]+ 754.37012 271.4
[M+K]+ 775.29946 271.6
[M+H-H2O]+ 719.33356 254.7
[M+HCOO]- 781.33450 268.0
[M+CH3COO]- 795.35015 272.7
[M+Na-2H]- 757.31097 265.5
[M]+ 736.33575 286.7
[M]- 736.33685 286.7
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.