PubChemLite - Adam ii (C25H26Cl2O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCC(=O)OC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C25H26Cl2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

InChIKey

LSBDJGANJWONSP-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate

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]+	525.10774	211.1
[M+Na]+	547.08968	218.8
[M-H]-	523.09318	217.8
[M+NH4]+	542.13428	219.2
[M+K]+	563.06362	215.6
[M+H-H2O]+	507.09772	204.6
[M+HCOO]-	569.09866	221.3
[M+CH3COO]-	583.11431	243.3
[M+Na-2H]-	545.07513	205.5
[M]+	524.09991	226.4
[M]-	524.10101	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.10774

211.1

[M+Na]+

547.08968

218.8

[M-H]-

523.09318

217.8

[M+NH4]+

542.13428

219.2

[M+K]+

563.06362

215.6

[M+H-H2O]+

507.09772

204.6

[M+HCOO]-

569.09866

221.3

[M+CH3COO]-

583.11431

243.3

[M+Na-2H]-

545.07513

205.5

[M]+

524.09991

226.4

[M]-

524.10101

226.4

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

Adam ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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