CID 9567527

Nsc728779

Structural Information

Molecular Formula
C34H36FN7O4
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)CC6=CC=CC=C6
InChI
InChI=1S/C34H36FN7O4/c1-44-28-16-23(17-29(45-2)31(28)46-3)15-24-19-37-34(39-32(24)36)38-30-26-18-25(35)9-10-27(26)42(33(30)43)21-41-13-11-40(12-14-41)20-22-7-5-4-6-8-22/h4-10,16-19H,11-15,20-21H2,1-3H3,(H2,36,37,39)/b38-30-
InChIKey
JXSNNTNLUPRPIF-ZREQDNEKSA-N
Compound name
(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-1-[(4-benzylpiperazin-1-yl)methyl]-5-fluoroindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.2813 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.28858 256.3
[M+Na]+ 648.27052 261.1
[M-H]- 624.27402 265.4
[M+NH4]+ 643.31512 252.4
[M+K]+ 664.24446 252.6
[M+H-H2O]+ 608.27856 238.5
[M+HCOO]- 670.27950 267.0
[M+CH3COO]- 684.29515 258.9
[M+Na-2H]- 646.25597 250.4
[M]+ 625.28075 256.2
[M]- 625.28185 256.2
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.