CID 50925459

Chembl1288451

Structural Information

Molecular Formula
C39H45BF2N6O10S
SMILES
B1(C2=CC(=C(C=C2C(O1)C)F)NC(=O)N[C@H]3CCCCC/C=C\[C@@H]4C[C@]4(NC(=O)C5C[C@H](CN5C3=O)OC(=O)N6CC7=C(C6)C(=CC=C7)F)C(=O)NS(=O)(=O)C8CC8)O
InChI
InChI=1S/C39H45BF2N6O10S/c1-21-26-15-30(42)32(16-28(26)40(54)58-21)44-37(52)43-31-11-6-4-2-3-5-9-23-17-39(23,36(51)46-59(55,56)25-12-13-25)45-34(49)33-14-24(19-48(33)35(31)50)57-38(53)47-18-22-8-7-10-29(41)27(22)20-47/h5,7-10,15-16,21,23-25,31,33,54H,2-4,6,11-14,17-20H2,1H3,(H,45,49)(H,46,51)(H2,43,44,52)/b9-5-/t21?,23-,24-,31+,33?,39-/m1/s1
InChIKey
DKXHLSVUAIHHJL-BYKIEKPJSA-N
Compound name
[(4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(5-fluoro-1-hydroxy-3-methyl-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

838.2979 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.30518 257.4
[M+Na]+ 861.28712 268.1
[M-H]- 837.29062 256.9
[M+NH4]+ 856.33172 260.5
[M+K]+ 877.26106 259.7
[M+H-H2O]+ 821.29516 233.5
[M+HCOO]- 883.29610 261.5
[M+CH3COO]- 897.31175 264.3
[M+Na-2H]- 859.27257 266.0
[M]+ 838.29735 274.8
[M]- 838.29845 274.8
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.