PubChemLite - Bisphosphocin nu-3 (C18H32N2O11P2)

Structural Information

Molecular Formula

SMILES

CCCCOP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC

InChI

InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1

InChIKey

ZXQBUNYVGNOEBQ-ARFHVFGLSA-N

Compound name

[(2R,3S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen 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]+	515.15541	212.2
[M+Na]+	537.13735	214.3
[M-H]-	513.14085	210.3
[M+NH4]+	532.18195	207.0
[M+K]+	553.11129	216.0
[M+H-H2O]+	497.14539	199.5
[M+HCOO]-	559.14633	231.7
[M+CH3COO]-	573.16198	235.6
[M+Na-2H]-	535.12280	210.1
[M]+	514.14758	221.0
[M]-	514.14868	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.15541

212.2

[M+Na]+

537.13735

214.3

[M-H]-

513.14085

210.3

[M+NH4]+

532.18195

207.0

[M+K]+

553.11129

216.0

[M+H-H2O]+

497.14539

199.5

[M+HCOO]-

559.14633

231.7

[M+CH3COO]-

573.16198

235.6

[M+Na-2H]-

535.12280

210.1

[M]+

514.14758

221.0

[M]-

514.14868

221.0

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

Bisphosphocin nu-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe