PubChemLite - Go 7874 (C27H26N4O4)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C3=C4C(=C5C6=C(C=CC(=C6)OC)N(C5=C31)CC(CN(C)C)O)C(=O)NC4=O

InChI

InChI=1S/C27H26N4O4/c1-29(2)12-14(32)13-31-19-10-9-15(35-4)11-17(19)21-23-22(26(33)28-27(23)34)20-16-7-5-6-8-18(16)30(3)24(20)25(21)31/h5-11,14,32H,12-13H2,1-4H3,(H,28,33,34)

InChIKey

NYBAPNLYWRMTJL-UHFFFAOYSA-N

Compound name

3-[3-(dimethylamino)-2-hydroxypropyl]-7-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione

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]+	471.20268	214.8
[M+Na]+	493.18462	226.0
[M-H]-	469.18812	221.2
[M+NH4]+	488.22922	228.8
[M+K]+	509.15856	220.1
[M+H-H2O]+	453.19266	208.0
[M+HCOO]-	515.19360	230.6
[M+CH3COO]-	529.20925	223.9
[M+Na-2H]-	491.17007	212.5
[M]+	470.19485	225.1
[M]-	470.19595	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20268

214.8

[M+Na]+

493.18462

226.0

[M-H]-

469.18812

221.2

[M+NH4]+

488.22922

228.8

[M+K]+

509.15856

220.1

[M+H-H2O]+

453.19266

208.0

[M+HCOO]-

515.19360

230.6

[M+CH3COO]-

529.20925

223.9

[M+Na-2H]-

491.17007

212.5

[M]+

470.19485

225.1

[M]-

470.19595

225.1

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

Go 7874

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe