PubChemLite - 61696-54-6 (C16H24O14)

Structural Information

Molecular Formula

SMILES

C1COC(C(OCCOCCOC(C(OCCO1)C(=O)O)C(=O)O)C(=O)O)C(=O)O

InChI

InChI=1S/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

InChIKey

FZERLKNAJSFDSQ-UHFFFAOYSA-N

Compound name

1,4,7,10,13,16-hexaoxacyclooctadecane-2,3,11,12-tetracarboxylic 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]+	441.12388	194.6
[M+Na]+	463.10582	193.7
[M-H]-	439.10932	195.3
[M+NH4]+	458.15042	188.6
[M+K]+	479.07976	201.8
[M+H-H2O]+	423.11386	192.9
[M+HCOO]-	485.11480	195.3
[M+CH3COO]-	499.13045	213.4
[M+Na-2H]-	461.09127	192.9
[M]+	440.11605	190.9
[M]-	440.11715	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.12388

194.6

[M+Na]+

463.10582

193.7

[M-H]-

439.10932

195.3

[M+NH4]+

458.15042

188.6

[M+K]+

479.07976

201.8

[M+H-H2O]+

423.11386

192.9

[M+HCOO]-

485.11480

195.3

[M+CH3COO]-

499.13045

213.4

[M+Na-2H]-

461.09127

192.9

[M]+

440.11605

190.9

[M]-

440.11715

190.9

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

61696-54-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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