PubChemLite - Emeguisin c (C24H24Cl2O5)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C1=C(C(=C(C2=C1C(=O)OC3=C(C(=C(C(=C3O2)/C(=C/C)/C)Cl)OC)C)C)O)Cl

InChI

InChI=1S/C24H24Cl2O5/c1-8-10(3)14-16-20(12(5)19(27)17(14)25)30-23-15(11(4)9-2)18(26)21(29-7)13(6)22(23)31-24(16)28/h8-9,27H,1-7H3/b10-8+,11-9+

InChIKey

HRDSSBUAAKJCNT-GFULKKFKSA-N

Compound name

1,7-bis[(E)-but-2-en-2-yl]-2,8-dichloro-9-hydroxy-3-methoxy-4,10-dimethylbenzo[b][1,4]benzodioxepin-6-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]+	463.10735	203.1
[M+Na]+	485.08929	215.2
[M-H]-	461.09279	210.2
[M+NH4]+	480.13389	213.7
[M+K]+	501.06323	216.3
[M+H-H2O]+	445.09733	199.0
[M+HCOO]-	507.09827	208.2
[M+CH3COO]-	521.11392	236.9
[M+Na-2H]-	483.07474	200.4
[M]+	462.09952	211.5
[M]-	462.10062	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.10735

203.1

[M+Na]+

485.08929

215.2

[M-H]-

461.09279

210.2

[M+NH4]+

480.13389

213.7

[M+K]+

501.06323

216.3

[M+H-H2O]+

445.09733

199.0

[M+HCOO]-

507.09827

208.2

[M+CH3COO]-

521.11392

236.9

[M+Na-2H]-

483.07474

200.4

[M]+

462.09952

211.5

[M]-

462.10062

211.5

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

Emeguisin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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