PubChemLite - Bis-1,2-{[(z)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbonyl}-piperazine (C18H26N2O12)

Structural Information

Molecular Formula

SMILES

CC1(OCC(CO1)OC(=O)N2CCN(CC2)C(=O)OC3COC(OC3)(C)C(=O)O)C(=O)O

InChI

InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)

InChIKey

GNQQJZKGGHOMBD-UHFFFAOYSA-N

Compound name

5-[4-[(2-carboxy-2-methyl-1,3-dioxan-5-yl)oxycarbonyl]piperazine-1-carbonyl]oxy-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]+	463.15584	198.3
[M+Na]+	485.13778	198.2
[M-H]-	461.14128	203.1
[M+NH4]+	480.18238	199.2
[M+K]+	501.11172	205.5
[M+H-H2O]+	445.14582	190.4
[M+HCOO]-	507.14676	199.3
[M+CH3COO]-	521.16241	226.0
[M+Na-2H]-	483.12323	198.5
[M]+	462.14801	198.0
[M]-	462.14911	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15584

198.3

[M+Na]+

485.13778

198.2

[M-H]-

461.14128

203.1

[M+NH4]+

480.18238

199.2

[M+K]+

501.11172

205.5

[M+H-H2O]+

445.14582

190.4

[M+HCOO]-

507.14676

199.3

[M+CH3COO]-

521.16241

226.0

[M+Na-2H]-

483.12323

198.5

[M]+

462.14801

198.0

[M]-

462.14911

198.0

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)-2carboxy-2-methyl-1,3-dioxane]-5-yloxycarbonyl}-piperazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe