PubChemLite - Schembl14418898 (C32H29N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N3C=CN=C3C4=C1N=CC(=C4)CCOC5=C(C=C(C=C5)C6=CC=C(C=C6)CC(=O)O)C

InChI

InChI=1S/C32H29N5O3/c1-3-36-31-26(30-34-14-15-37(30)27-5-4-13-33-32(27)36)18-23(20-35-31)12-16-40-28-11-10-25(17-21(28)2)24-8-6-22(7-9-24)19-29(38)39/h4-11,13-15,17-18,20H,3,12,16,19H2,1-2H3,(H,38,39)

InChIKey

HYXRKXREQIBKHM-UHFFFAOYSA-N

Compound name

2-[4-[4-[2-(13-ethyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaen-9-yl)ethoxy]-3-methylphenyl]phenyl]acetic acid

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]+	532.23433	237.8
[M+Na]+	554.21627	246.1
[M-H]-	530.21977	244.4
[M+NH4]+	549.26087	240.2
[M+K]+	570.19021	241.0
[M+H-H2O]+	514.22431	223.9
[M+HCOO]-	576.22525	247.8
[M+CH3COO]-	590.24090	242.7
[M+Na-2H]-	552.20172	237.0
[M]+	531.22650	239.6
[M]-	531.22760	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.23433

237.8

[M+Na]+

554.21627

246.1

[M-H]-

530.21977

244.4

[M+NH4]+

549.26087

240.2

[M+K]+

570.19021

241.0

[M+H-H2O]+

514.22431

223.9

[M+HCOO]-

576.22525

247.8

[M+CH3COO]-

590.24090

242.7

[M+Na-2H]-

552.20172

237.0

[M]+

531.22650

239.6

[M]-

531.22760

239.6

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

Schembl14418898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe