Schembl4704900 (C30H28N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CC(=CC=C5)C(=O)O)C)C

InChI

InChI=1S/C30H28N4O4/c1-4-34-27-24(29(35)33(3)25-9-6-13-31-28(25)34)16-20(18-32-27)12-14-38-26-11-10-22(15-19(26)2)21-7-5-8-23(17-21)30(36)37/h5-11,13,15-18H,4,12,14H2,1-3H3,(H,36,37)

InChIKey

KEFSFWDBYUKMLS-UHFFFAOYSA-N

Compound name

3-[4-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylphenyl]benzoic 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]+	509.218336	232.6
[M+Na]+	531.200278	240.4
[M-H]-	507.203784	239.0
[M+NH4]+	526.244883	234.6
[M+K]+	547.174218	237.9
[M+H-H2O]+	491.208320	219.1
[M+HCOO]-	553.209261	243.1
[M+CH3COO]-	567.224911	238.0
[M+Na-2H]-	529.185726	231.9
[M]+	508.21051142	233.6
[M]-	508.21160858	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.218336

232.6

[M+Na]+

531.200278

240.4

[M-H]-

507.203784

239.0

[M+NH4]+

526.244883

234.6

[M+K]+

547.174218

237.9

[M+H-H2O]+

491.208320

219.1

[M+HCOO]-

553.209261

243.1

[M+CH3COO]-

567.224911

238.0

[M+Na-2H]-

529.185726

231.9

[M]+

508.21051142

233.6

[M]-

508.21160858

233.6

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

Schembl4704900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe