751-21-3 (C21H25N4O6PS)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCOP(=O)(O)O)/SC(=O)/C=C/C2=CC=CC=C2)/C

InChI

InChI=1S/C21H25N4O6PS/c1-15(25(14-26)13-18-12-23-16(2)24-21(18)22)19(10-11-31-32(28,29)30)33-20(27)9-8-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H2,22,23,24)(H2,28,29,30)/b9-8+,19-15+

InChIKey

LHNAQHBDWJZZKV-AUKAFYEZSA-N

Compound name

S-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] (E)-3-phenylprop-2-enethioate

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]+	493.130506	210.9
[M+Na]+	515.112448	212.0
[M-H]-	491.115954	211.0
[M+NH4]+	510.157053	213.7
[M+K]+	531.086388	208.5
[M+H-H2O]+	475.120490	198.5
[M+HCOO]-	537.121431	226.9
[M+CH3COO]-	551.137081	239.0
[M+Na-2H]-	513.097896	206.5
[M]+	492.12268142	214.0
[M]-	492.12377858	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.130506

210.9

[M+Na]+

515.112448

212.0

[M-H]-

491.115954

211.0

[M+NH4]+

510.157053

213.7

[M+K]+

531.086388

208.5

[M+H-H2O]+

475.120490

198.5

[M+HCOO]-

537.121431

226.9

[M+CH3COO]-

551.137081

239.0

[M+Na-2H]-

513.097896

206.5

[M]+

492.12268142

214.0

[M]-

492.12377858

214.0

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

751-21-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe