PubChemLite - Schembl14290545 (C27H28N4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCCC5=C(C=C4)C(=O)O)C

InChI

InChI=1S/C27H28N4O4/c1-3-31-24-21(26(32)30(2)22-9-6-13-28-25(22)31)15-17(16-29-24)12-14-35-23-11-10-20(27(33)34)18-7-4-5-8-19(18)23/h6,9-11,13,15-16H,3-5,7-8,12,14H2,1-2H3,(H,33,34)

InChIKey

DKDBMSCBABGFHE-UHFFFAOYSA-N

Compound name

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]-5,6,7,8-tetrahydronaphthalene-1-carboxylic 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]+	473.21834	219.8
[M+Na]+	495.20028	226.4
[M-H]-	471.20378	223.3
[M+NH4]+	490.24488	224.1
[M+K]+	511.17422	223.8
[M+H-H2O]+	455.20832	207.2
[M+HCOO]-	517.20926	227.2
[M+CH3COO]-	531.22491	224.9
[M+Na-2H]-	493.18573	220.2
[M]+	472.21051	218.3
[M]-	472.21161	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21834

219.8

[M+Na]+

495.20028

226.4

[M-H]-

471.20378

223.3

[M+NH4]+

490.24488

224.1

[M+K]+

511.17422

223.8

[M+H-H2O]+

455.20832

207.2

[M+HCOO]-

517.20926

227.2

[M+CH3COO]-

531.22491

224.9

[M+Na-2H]-

493.18573

220.2

[M]+

472.21051

218.3

[M]-

472.21161

218.3

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

Schembl14290545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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