PubChemLite - Bis-1,2-{[(z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane (C16H24N2O12)

Structural Information

Molecular Formula

SMILES

CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O

InChI

InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)

InChIKey

HAVIIPIIAVTNFO-UHFFFAOYSA-N

Compound name

5-[2-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonylamino]ethylcarbamoyloxy]-2-methyl-1,3-dioxane-2-carboxylic 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]+	437.14021	194.6
[M+Na]+	459.12215	194.4
[M-H]-	435.12565	199.2
[M+NH4]+	454.16675	199.1
[M+K]+	475.09609	201.8
[M+H-H2O]+	419.13019	188.3
[M+HCOO]-	481.13113	203.6
[M+CH3COO]-	495.14678	226.4
[M+Na-2H]-	457.10760	198.4
[M]+	436.13238	197.4
[M]-	436.13348	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.14021

194.6

[M+Na]+

459.12215

194.4

[M-H]-

435.12565

199.2

[M+NH4]+

454.16675

199.1

[M+K]+

475.09609

201.8

[M+H-H2O]+

419.13019

188.3

[M+HCOO]-

481.13113

203.6

[M+CH3COO]-

495.14678

226.4

[M+Na-2H]-

457.10760

198.4

[M]+

436.13238

197.4

[M]-

436.13348

197.4

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

Bis-1,2-{[(z)-2-carboxy-2-methyl-1,3-dioxane]-5-yloxycarbamoyl}-ethane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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