79106-73-3 (C25H31N5O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(CN2CCC(CC2)N3CC4=CC=CC=C4N=C3NC#N)O

InChI

InChI=1S/C25H31N5O4/c1-32-22-12-18(13-23(33-2)24(22)34-3)21(31)15-29-10-8-19(9-11-29)30-14-17-6-4-5-7-20(17)28-25(30)27-16-26/h4-7,12-13,19,21,31H,8-11,14-15H2,1-3H3,(H,27,28)

InChIKey

BVJBZHHBAGTFFR-UHFFFAOYSA-N

Compound name

[3-[1-[2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]piperidin-4-yl]-4H-quinazolin-2-yl]cyanamide

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]+	466.244876	209.4
[M+Na]+	488.226818	214.7
[M-H]-	464.230324	210.8
[M+NH4]+	483.271423	211.9
[M+K]+	504.200758	207.6
[M+H-H2O]+	448.234860	190.6
[M+HCOO]-	510.235801	217.1
[M+CH3COO]-	524.251451	243.9
[M+Na-2H]-	486.212266	208.3
[M]+	465.23705142	202.9
[M]-	465.23814858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.244876

209.4

[M+Na]+

488.226818

214.7

[M-H]-

464.230324

210.8

[M+NH4]+

483.271423

211.9

[M+K]+

504.200758

207.6

[M+H-H2O]+

448.234860

190.6

[M+HCOO]-

510.235801

217.1

[M+CH3COO]-

524.251451

243.9

[M+Na-2H]-

486.212266

208.3

[M]+

465.23705142

202.9

[M]-

465.23814858

202.9

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

79106-73-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe