PubChemLite - 84295-08-9 (C21H30N9O6PS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)N(C(=O)N1)CCNP(=S)(NCCN2C(=O)C=C(NC2=O)C)NCCN3C(=O)C=C(NC3=O)C

InChI

InChI=1S/C21H30N9O6PS/c1-13-10-16(31)28(19(34)25-13)7-4-22-37(38,23-5-8-29-17(32)11-14(2)26-20(29)35)24-6-9-30-18(33)12-15(3)27-21(30)36/h10-12H,4-9H2,1-3H3,(H,25,34)(H,26,35)(H,27,36)(H3,22,23,24,38)

InChIKey

JHMFUMDWUWBLFC-UHFFFAOYSA-N

Compound name

3-[2-[bis[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethylamino]phosphinothioylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione

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]+	568.18501	231.1
[M+Na]+	590.16695	237.6
[M-H]-	566.17045	230.0
[M+NH4]+	585.21155	225.4
[M+K]+	606.14089	228.4
[M+H-H2O]+	550.17499	217.7
[M+HCOO]-	612.17593	244.8
[M+CH3COO]-	626.19158	256.1
[M+Na-2H]-	588.15240	229.5
[M]+	567.17718	232.6
[M]-	567.17828	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.18501

231.1

[M+Na]+

590.16695

237.6

[M-H]-

566.17045

230.0

[M+NH4]+

585.21155

225.4

[M+K]+

606.14089

228.4

[M+H-H2O]+

550.17499

217.7

[M+HCOO]-

612.17593

244.8

[M+CH3COO]-

626.19158

256.1

[M+Na-2H]-

588.15240

229.5

[M]+

567.17718

232.6

[M]-

567.17828

232.6

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

84295-08-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe