PubChemLite - [tetraoxo(phosphonooxymethyl)[?]yl]methyl dihydrogen phosphate (C18H20N2O12P2)

Structural Information

Molecular Formula

SMILES

C1=CC2C3C(C1C4C2C5C4C(=O)N(C5=O)COP(=O)(O)O)C6C3C(=O)N(C6=O)COP(=O)(O)O

InChI

InChI=1S/C18H20N2O12P2/c21-15-11-7-5-1-2-6(9(7)13(11)17(23)19(15)3-31-33(25,26)27)10-8(5)12-14(10)18(24)20(16(12)22)4-32-34(28,29)30/h1-2,5-14H,3-4H2,(H2,25,26,27)(H2,28,29,30)

InChIKey

RSTFZXIOXALSDE-UHFFFAOYSA-N

Compound name

[4,6,12,14-tetraoxo-13-(phosphonooxymethyl)-5,13-diazahexacyclo[7.7.2.02,8.03,7.010,16.011,15]octadec-17-en-5-yl]methyl dihydrogen phosphate

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]+	519.05641	218.4
[M+Na]+	541.03835	213.1
[M-H]-	517.04185	212.4
[M+NH4]+	536.08295	215.8
[M+K]+	557.01229	221.8
[M+H-H2O]+	501.04639	203.1
[M+HCOO]-	563.04733	221.3
[M+CH3COO]-	577.06298	250.7
[M+Na-2H]-	539.02380	236.5
[M]+	518.04858	232.3
[M]-	518.04968	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.05641

218.4

[M+Na]+

541.03835

213.1

[M-H]-

517.04185

212.4

[M+NH4]+

536.08295

215.8

[M+K]+

557.01229

221.8

[M+H-H2O]+

501.04639

203.1

[M+HCOO]-

563.04733

221.3

[M+CH3COO]-

577.06298

250.7

[M+Na-2H]-

539.02380

236.5

[M]+

518.04858

232.3

[M]-

518.04968

232.3

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

[tetraoxo(phosphonooxymethyl)[?]yl]methyl dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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