PubChemLite - Nsc690245 (C27H30N6)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=N)/C=C/C2=CC=C(C=C2)C3=CN4C=C(C=CC4=N3)/C=C/C(=N)N5CCCC5

InChI

InChI=1S/C27H30N6/c28-25(31-15-1-2-16-31)12-7-21-5-10-23(11-6-21)24-20-33-19-22(9-14-27(33)30-24)8-13-26(29)32-17-3-4-18-32/h5-14,19-20,28-29H,1-4,15-18H2/b12-7+,13-8+,28-25?,29-26?

InChIKey

NLWDKRPBFSTTOB-CZATWNOASA-N

Compound name

(E)-3-[4-[6-[(E)-3-imino-3-pyrrolidin-1-ylprop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-pyrrolidin-1-ylprop-2-en-1-imine

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]+	439.26048	206.3
[M+Na]+	461.24242	208.9
[M-H]-	437.24592	214.9
[M+NH4]+	456.28702	214.9
[M+K]+	477.21636	200.7
[M+H-H2O]+	421.25046	194.4
[M+HCOO]-	483.25140	222.4
[M+CH3COO]-	497.26705	212.5
[M+Na-2H]-	459.22787	200.4
[M]+	438.25265	199.9
[M]-	438.25375	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.26048

206.3

[M+Na]+

461.24242

208.9

[M-H]-

437.24592

214.9

[M+NH4]+

456.28702

214.9

[M+K]+

477.21636

200.7

[M+H-H2O]+

421.25046

194.4

[M+HCOO]-

483.25140

222.4

[M+CH3COO]-

497.26705

212.5

[M+Na-2H]-

459.22787

200.4

[M]+

438.25265

199.9

[M]-

438.25375

199.9

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

Nsc690245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe