CID 15954199

Chembl2260866

Structural Information

Molecular Formula
C34H33ClFN7O5
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\3/C4=C(C=CC(=C4)Cl)N(C3=O)CN5CCN(CC5)C(=O)C6=CC=C(C=C6)F
InChI
InChI=1S/C34H33ClFN7O5/c1-46-27-15-20(16-28(47-2)30(27)48-3)14-22-18-38-34(40-31(22)37)39-29-25-17-23(35)6-9-26(25)43(33(29)45)19-41-10-12-42(13-11-41)32(44)21-4-7-24(36)8-5-21/h4-9,15-18H,10-14,19H2,1-3H3,(H2,37,38,40)/b39-29-
InChIKey
KKIOSURQDPKILF-RGINJTCGSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.22156 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.22884 263.0
[M+Na]+ 696.21078 268.7
[M-H]- 672.21428 272.4
[M+NH4]+ 691.25538 258.2
[M+K]+ 712.18472 261.1
[M+H-H2O]+ 656.21882 245.9
[M+HCOO]- 718.21976 268.6
[M+CH3COO]- 732.23541 265.4
[M+Na-2H]- 694.19623 255.7
[M]+ 673.22101 266.2
[M]- 673.22211 266.2
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.