CID 118163156

Mik-665

Structural Information

Molecular Formula
C47H44ClFN6O6S
SMILES
CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=NC(=NC=C6)C7=CC=CC=C7CO)C(=O)O)C8=CC=C(C=C8)F
InChI
InChI=1S/C47H44ClFN6O6S/c1-29-35(15-16-38(42(29)48)59-24-23-55-21-19-54(2)20-22-55)40-41-45(51-28-52-46(41)62-43(40)30-11-13-33(49)14-12-30)61-39(47(57)58)25-31-7-4-6-10-37(31)60-27-34-17-18-50-44(53-34)36-9-5-3-8-32(36)26-56/h3-18,28,39,56H,19-27H2,1-2H3,(H,57,58)/t39-/m1/s1
InChIKey
NHDQXHYUSYRVEI-LDLOPFEMSA-N
Compound name
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2-(hydroxymethyl)phenyl]pyrimidin-4-yl]methoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
Patents

874.27155 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.27883 301.4
[M+Na]+ 897.26077 318.5
[M+NH4]+ 892.30537 302.8
[M+K]+ 913.23471 308.8
[M-H]- 873.26427 310.5
[M+Na-2H]- 895.24622 310.3
[M]+ 874.27100 307.1
[M]- 874.27210 307.1
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

patents stripe