PubChemLite - 76579-17-4 (C28H29ClN2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=CC(=C(C=C5O2)Cl)NCCOCC

InChI

InChI=1S/C28H29ClN2O4/c1-4-31(5-2)18-11-12-21-25(15-18)34-26-17-23(29)24(30-13-14-33-6-3)16-22(26)28(21)20-10-8-7-9-19(20)27(32)35-28/h7-12,15-17,30H,4-6,13-14H2,1-3H3

InChIKey

GMMDVIFDPUJVLH-UHFFFAOYSA-N

Compound name

3'-chloro-6'-(diethylamino)-2'-(2-ethoxyethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

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]+	493.18886	222.1
[M+Na]+	515.17080	230.4
[M-H]-	491.17430	232.3
[M+NH4]+	510.21540	234.8
[M+K]+	531.14474	226.4
[M+H-H2O]+	475.17884	213.0
[M+HCOO]-	537.17978	234.9
[M+CH3COO]-	551.19543	230.8
[M+Na-2H]-	513.15625	224.8
[M]+	492.18103	231.5
[M]-	492.18213	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.18886

222.1

[M+Na]+

515.17080

230.4

[M-H]-

491.17430

232.3

[M+NH4]+

510.21540

234.8

[M+K]+

531.14474

226.4

[M+H-H2O]+

475.17884

213.0

[M+HCOO]-

537.17978

234.9

[M+CH3COO]-

551.19543

230.8

[M+Na-2H]-

513.15625

224.8

[M]+

492.18103

231.5

[M]-

492.18213

231.5

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

76579-17-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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