CID 54585329

Chembl1762086

Structural Information

Molecular Formula
C37H43BF2N6O10S
SMILES
B1(C2=CC(=C(C=C2CO1)F)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)OC(=O)N6CC7=C(C6)C(=CC=C7)F)C(C)(C)C)O
InChI
InChI=1S/C37H43BF2N6O10S/c1-5-21-14-37(21,33(49)44-57(53,54)23-9-10-23)43-31(47)29-12-22(56-35(51)45-15-19-7-6-8-26(39)24(19)17-45)16-46(29)32(48)30(36(2,3)4)42-34(50)41-28-13-25-20(11-27(28)40)18-55-38(25)52/h5-8,11,13,21-23,29-30,52H,1,9-10,12,14-18H2,2-4H3,(H,43,47)(H,44,49)(H2,41,42,50)/t21-,22-,29+,30-,37-/m1/s1
InChIKey
IPEGMHPWNUADCU-OOHWABCVSA-N
Compound name
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

812.2822 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.28948 242.8
[M+Na]+ 835.27142 252.6
[M-H]- 811.27492 246.4
[M+NH4]+ 830.31602 247.7
[M+K]+ 851.24536 249.2
[M+H-H2O]+ 795.27946 224.0
[M+HCOO]- 857.28040 249.0
[M+CH3COO]- 871.29605 252.1
[M+Na-2H]- 833.25687 259.9
[M]+ 812.28165 267.5
[M]- 812.28275 267.5
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.