CID 54584365

Chembl1762087

Structural Information

Molecular Formula
C45H53BFN7O10S2
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)OC6=CC(=NC7=C6C=CC(=C7C)OC)C8=NC(=CS8)C(C)C)C(C)(C)C)O
InChI
InChI=1S/C45H53BFN7O10S2/c1-9-25-18-45(25,42(57)53-66(60,61)27-10-11-27)52-39(55)34-15-26(64-36-17-32(40-49-33(21-65-40)22(2)3)48-37-23(4)35(62-8)13-12-28(36)37)19-54(34)41(56)38(44(5,6)7)51-43(58)50-31-16-29-24(14-30(31)47)20-63-46(29)59/h9,12-14,16-17,21-22,25-27,34,38,59H,1,10-11,15,18-20H2,2-8H3,(H,52,55)(H,53,57)(H2,50,51,58)/t25-,26-,34+,38-,45-/m1/s1
InChIKey
VUPFPRBJOFORGO-SIVNUYGWSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

945.3372 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.34448 258.6
[M+Na]+ 968.32642 272.4
[M-H]- 944.32992 263.8
[M+NH4]+ 963.37102 265.3
[M+K]+ 984.30036 264.4
[M+H-H2O]+ 928.33446 240.8
[M+HCOO]- 990.33540 266.1
[M+CH3COO]- 1004.3511 268.7
[M+Na-2H]- 966.31187 275.8
[M]+ 945.33665 293.3
[M]- 945.33775 293.3
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.