PubChemLite - Nsc690246 (C27H30N6O2)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=N)/C=C/C2=CC=C(C=C2)C3=CN4C=C(C=CC4=N3)/C=C/C(=N)N5CCOCC5

InChI

InChI=1S/C27H30N6O2/c28-25(31-11-15-34-16-12-31)8-3-21-1-6-23(7-2-21)24-20-33-19-22(5-10-27(33)30-24)4-9-26(29)32-13-17-35-18-14-32/h1-10,19-20,28-29H,11-18H2/b8-3+,9-4+,28-25?,29-26?

InChIKey

IMZJVKIUFRTFGS-LIHDGBMWSA-N

Compound name

(E)-3-[4-[6-[(E)-3-imino-3-morpholin-4-ylprop-1-enyl]imidazo[1,2-a]pyridin-2-yl]phenyl]-1-morpholin-4-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]+	471.25028	216.2
[M+Na]+	493.23222	217.5
[M-H]-	469.23572	223.6
[M+NH4]+	488.27682	216.4
[M+K]+	509.20616	211.0
[M+H-H2O]+	453.24026	202.2
[M+HCOO]-	515.24120	225.6
[M+CH3COO]-	529.25685	220.2
[M+Na-2H]-	491.21767	214.5
[M]+	470.24245	208.3
[M]-	470.24355	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.25028

216.2

[M+Na]+

493.23222

217.5

[M-H]-

469.23572

223.6

[M+NH4]+

488.27682

216.4

[M+K]+

509.20616

211.0

[M+H-H2O]+

453.24026

202.2

[M+HCOO]-

515.24120

225.6

[M+CH3COO]-

529.25685

220.2

[M+Na-2H]-

491.21767

214.5

[M]+

470.24245

208.3

[M]-

470.24355

208.3

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

Nsc690246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe