PubChemLite - Nsc728784 (C28H32FN7O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CN2C3=C(C=C(C=C3)F)/C(=N/C4=NC=C(C(=N4)N)CC5=CC(=C(C(=C5)OC)OC)OC)/C2=O

InChI

InChI=1S/C28H32FN7O4/c1-34-7-9-35(10-8-34)16-36-21-6-5-19(29)14-20(21)24(27(36)37)32-28-31-15-18(26(30)33-28)11-17-12-22(38-2)25(40-4)23(13-17)39-3/h5-6,12-15H,7-11,16H2,1-4H3,(H2,30,31,33)/b32-24-

InChIKey

BZDVRHSUAASVAK-TZHWMEPESA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-[(4-methylpiperazin-1-yl)methyl]indol-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	550.25728	239.3
[M+Na]+	572.23922	246.2
[M-H]-	548.24272	246.3
[M+NH4]+	567.28382	239.6
[M+K]+	588.21316	238.9
[M+H-H2O]+	532.24726	223.8
[M+HCOO]-	594.24820	251.4
[M+CH3COO]-	608.26385	243.9
[M+Na-2H]-	570.22467	234.0
[M]+	549.24945	240.5
[M]-	549.25055	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.25728

239.3

[M+Na]+

572.23922

246.2

[M-H]-

548.24272

246.3

[M+NH4]+

567.28382

239.6

[M+K]+

588.21316

238.9

[M+H-H2O]+

532.24726

223.8

[M+HCOO]-

594.24820

251.4

[M+CH3COO]-

608.26385

243.9

[M+Na-2H]-

570.22467

234.0

[M]+

549.24945

240.5

[M]-

549.25055

240.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc728784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe