CID 71591248

N-cyclopropylsulfonyl-[[2-[(1-hydroxy-3h-2,1-benzoxaborol-6-yl)amino]acetyl]amino]-[[2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-dioxo-[?]carboxamide

Structural Information

Molecular Formula
C47H56BN7O10S2
SMILES
B1(C2=C(CO1)C=CC(=C2)NCC(=O)N[C@H]3CCCCC/C=C\[C@@H]4C[C@]4(NC(=O)C5C[C@H](CN5C3=O)OC6=CC(=NC7=C6C=CC(=C7C)OC)C8=NC(=CS8)C(C)C)C(=O)NS(=O)(=O)C9CC9)O
InChI
InChI=1S/C47H56BN7O10S2/c1-26(2)37-25-66-44(52-37)36-20-40(33-16-17-39(63-4)27(3)42(33)51-36)65-31-19-38-43(57)53-47(46(59)54-67(61,62)32-14-15-32)21-29(47)10-8-6-5-7-9-11-35(45(58)55(38)23-31)50-41(56)22-49-30-13-12-28-24-64-48(60)34(28)18-30/h8,10,12-13,16-18,20,25-26,29,31-32,35,38,49,60H,5-7,9,11,14-15,19,21-24H2,1-4H3,(H,50,56)(H,53,57)(H,54,59)/b10-8-/t29-,31-,35+,38?,47-/m1/s1
InChIKey
MIJFIFWRARPNDH-XUVVQWTISA-N
Compound name
(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]acetyl]amino]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

953.3623 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.36958 263.5
[M+Na]+ 976.35152 277.7
[M-H]- 952.35502 264.4
[M+NH4]+ 971.39612 268.3
[M+K]+ 992.32546 265.8
[M+H-H2O]+ 936.35956 240.6
[M+HCOO]- 998.36050 269.1
[M+CH3COO]- 1012.3762 271.6
[M+Na-2H]- 974.33697 272.3
[M]+ 953.36175 290.5
[M]- 953.36285 290.5
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.