CID 52947468

Chembl1288455

Structural Information

Molecular Formula
C46H54BN7O10S2
SMILES
B1(C2=C(CO1)C=CC(=C2)NC(=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/C46H54BN7O10S2/c1-25(2)36-24-65-42(50-36)35-20-39(32-16-17-38(62-4)26(3)40(32)49-35)64-30-19-37-41(55)52-46(44(57)53-66(60,61)31-14-15-31)21-28(46)10-8-6-5-7-9-11-34(43(56)54(37)22-30)51-45(58)48-29-13-12-27-23-63-47(59)33(27)18-29/h8,10,12-13,16-18,20,24-25,28,30-31,34,37,59H,5-7,9,11,14-15,19,21-23H2,1-4H3,(H,52,55)(H,53,57)(H2,48,51,58)/b10-8-/t28-,30-,34+,37?,46-/m1/s1
InChIKey
LOFPIYJVVITLHB-HZIOBANPSA-N
Compound name
(4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamoylamino]-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

1
References

0
Patents

939.3467 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.35398 261.3
[M+Na]+ 962.33592 275.4
[M-H]- 938.33942 262.1
[M+NH4]+ 957.38052 266.0
[M+K]+ 978.30986 263.6
[M+H-H2O]+ 922.34396 238.3
[M+HCOO]- 984.34490 266.9
[M+CH3COO]- 998.36055 269.4
[M+Na-2H]- 960.32137 270.0
[M]+ 939.34615 288.2
[M]- 939.34725 288.2
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.