PubChemLite - Chembl1096324 (C34H33F4N7O4)

Structural Information

Molecular Formula

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=CC(=C6)C(F)(F)F

InChI

InChI=1S/C34H33F4N7O4/c1-47-27-14-20(15-28(48-2)30(27)49-3)13-21-18-40-33(42-31(21)39)41-29-25-17-23(35)7-8-26(25)45(32(29)46)19-43-9-11-44(12-10-43)24-6-4-5-22(16-24)34(36,37)38/h4-8,14-18H,9-13,19H2,1-3H3,(H2,39,40,42)/b41-29-

InChIKey

FVANIRSOMCAPGU-VPSBLXEASA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-fluoro-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-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]+	680.26028	269.6
[M+Na]+	702.24222	275.7
[M-H]-	678.24572	275.6
[M+NH4]+	697.28682	263.9
[M+K]+	718.21616	266.7
[M+H-H2O]+	662.25026	250.1
[M+HCOO]-	724.25120	275.4
[M+CH3COO]-	738.26685	270.7
[M+Na-2H]-	700.22767	262.5
[M]+	679.25245	266.8
[M]-	679.25355	266.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.26028

269.6

[M+Na]+

702.24222

275.7

[M-H]-

678.24572

275.6

[M+NH4]+

697.28682

263.9

[M+K]+

718.21616

266.7

[M+H-H2O]+

662.25026

250.1

[M+HCOO]-

724.25120

275.4

[M+CH3COO]-

738.26685

270.7

[M+Na-2H]-

700.22767

262.5

[M]+

679.25245

266.8

[M]-

679.25355

266.8

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

Chembl1096324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe