PubChemLite - Chembl1096330 (C33H33ClFN7O4)

Structural Information

Molecular Formula

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

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)38-29-25-17-22(34)4-9-26(25)42(32(29)43)19-40-10-12-41(13-11-40)24-7-5-23(35)6-8-24/h4-9,15-18H,10-14,19H2,1-3H3,(H2,36,37,39)/b38-29-

InChIKey

FLYPQZBUDJSMFZ-ZDNCSJAVSA-N

Compound name

(3Z)-3-[4-amino-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-yl]imino-5-chloro-1-[[4-(4-fluorophenyl)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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Chembl1096330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe