CID 504216

Chembl416351

Structural Information

Molecular Formula
C36H44BClN4O4
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)NC)Cl)CCCC6=CC=CC7=CC=CC=C76
InChI
InChI=1S/C36H44BClN4O4/c1-6-11-29(37-45-28-20-24-19-27(35(24,2)3)36(28,4)46-37)40-33(43)26-18-23(30-31(38)41-32(39-5)34(44)42(26)30)16-10-15-22-14-9-13-21-12-7-8-17-25(21)22/h6-9,12-14,17,23-24,26-29H,1,10-11,15-16,18-20H2,2-5H3,(H,39,41)(H,40,43)/t23-,24?,26+,27?,28?,29+,36-/m1/s1
InChIKey
OWUFFYRXVGYHLM-UEBUVQAKSA-N
Compound name
(6S,8R)-1-chloro-3-(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

642.3144 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.32168 255.3
[M+Na]+ 665.30362 256.5
[M-H]- 641.30712 260.6
[M+NH4]+ 660.34822 257.9
[M+K]+ 681.27756 255.1
[M+H-H2O]+ 625.31166 240.2
[M+HCOO]- 687.31260 252.1
[M+CH3COO]- 701.32825 256.9
[M+Na-2H]- 663.28907 250.1
[M]+ 642.31385 270.4
[M]- 642.31495 270.4
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.