CID 164718816

Alk-in-27

Structural Information

Molecular Formula
C23H22ClFN6O
SMILES
CCN1C2=C(CC3=CN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C(=N1)Cl
InChI
InChI=1S/C23H22ClFN6O/c1-4-31-21-13-8-19(23(26)27-10-13)32-12(2)17-9-15(25)5-6-16(17)20-14(11-30(3)28-20)7-18(21)22(24)29-31/h5-6,8-12H,4,7H2,1-3H3,(H2,26,27)/t12-/m1/s1
InChIKey
FWZSCAQEBTVTOM-GFCCVEGCSA-N
Compound name
(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

452.15277 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16005 207.0
[M+Na]+ 475.14199 223.1
[M+NH4]+ 470.18659 212.9
[M+K]+ 491.11593 218.2
[M-H]- 451.14549 209.3
[M+Na-2H]- 473.12744 208.0
[M]+ 452.15222 210.1
[M]- 452.15332 210.1
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

patents stripe