CID 71590742

(2s,4r)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-3,3-dimethyl-2-[(1-methyl-3h-2,1-benzoxaborol-4-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C39H46BClN6O9S
SMILES
B1(C2=C(CO1)C(=CC=C2)NC(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C5CC5)OC6=NC=C(C7=C6C=C(C=C7)Cl)OC)C(C)(C)C)C
InChI
InChI=1S/C39H46BClN6O9S/c1-7-21-17-39(21,36(50)46-57(52,53)24-12-13-24)45-33(48)30-16-23(56-34-26-15-22(41)11-14-25(26)31(54-6)18-42-34)19-47(30)35(49)32(38(2,3)4)44-37(51)43-29-10-8-9-28-27(29)20-55-40(28)5/h7-11,14-15,18,21,23-24,30,32H,1,12-13,16-17,19-20H2,2-6H3,(H,45,48)(H,46,50)(H2,43,44,51)/t21-,23-,30+,32-,39-/m1/s1
InChIKey
CELGHWYQYZWUFB-ABSLVEAUSA-N
Compound name
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[(1-methyl-3H-2,1-benzoxaborol-4-yl)carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.28284 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.29012 231.3
[M+Na]+ 843.27206 242.6
[M-H]- 819.27556 234.4
[M+NH4]+ 838.31666 236.6
[M+K]+ 859.24600 235.2
[M+H-H2O]+ 803.28010 213.2
[M+HCOO]- 865.28104 238.2
[M+CH3COO]- 879.29669 241.6
[M+Na-2H]- 841.25751 252.1
[M]+ 820.28229 258.5
[M]- 820.28339 258.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.