PubChemLite - Einecs 260-251-9 (C27H22ClN3O4)

Structural Information

Molecular Formula

SMILES

CCCCOCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=NC6=C(N5C4=O)C=CC(=C6)Cl)C1=O

InChI

InChI=1S/C27H22ClN3O4/c1-2-3-12-35-13-4-11-30-25(32)17-7-6-16-22-19(9-8-18(23(17)22)26(30)33)27(34)31-21-10-5-15(28)14-20(21)29-24(16)31/h5-10,14H,2-4,11-13H2,1H3

InChIKey

FMOOUOXPMHKXAV-UHFFFAOYSA-N

Compound name

17-(3-butoxypropyl)-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

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]+	488.13716	220.3
[M+Na]+	510.11910	232.8
[M-H]-	486.12260	223.6
[M+NH4]+	505.16370	231.7
[M+K]+	526.09304	224.2
[M+H-H2O]+	470.12714	208.5
[M+HCOO]-	532.12808	229.2
[M+CH3COO]-	546.14373	228.2
[M+Na-2H]-	508.10455	223.3
[M]+	487.12933	233.5
[M]-	487.13043	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13716

220.3

[M+Na]+

510.11910

232.8

[M-H]-

486.12260

223.6

[M+NH4]+

505.16370

231.7

[M+K]+

526.09304

224.2

[M+H-H2O]+

470.12714

208.5

[M+HCOO]-

532.12808

229.2

[M+CH3COO]-

546.14373

228.2

[M+Na-2H]-

508.10455

223.3

[M]+

487.12933

233.5

[M]-

487.13043

233.5

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

Einecs 260-251-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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