CID 9567529

Chembl1096323

Structural Information

Molecular Formula
C33H33ClFN7O4
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)F)N(C3=O)CN5CCN(CC5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C33H33ClFN7O4/c1-44-27-15-20(16-28(45-2)30(27)46-3)14-21-18-37-33(39-31(21)36)38-29-25-17-23(35)6-9-26(25)42(32(29)43)19-40-10-12-41(13-11-40)24-7-4-22(34)5-8-24/h4-9,15-18H,10-14,19H2,1-3H3,(H2,36,37,39)/b38-29-
InChIKey
WWYDLHLQOWOTSN-ZDNCSJAVSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-fluoroindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

645.2267 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.23398 259.7
[M+Na]+ 668.21592 266.4
[M-H]- 644.21942 269.0
[M+NH4]+ 663.26052 256.3
[M+K]+ 684.18986 257.6
[M+H-H2O]+ 628.22396 242.2
[M+HCOO]- 690.22490 266.2
[M+CH3COO]- 704.24055 262.6
[M+Na-2H]- 666.20137 253.0
[M]+ 645.22615 262.4
[M]- 645.22725 262.4
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.