PubChemLite - Sta-1474 (C20H21N4O6P)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)OP(=O)(O)O

InChI

InChI=1S/C20H21N4O6P/c1-11(2)14-9-15(17(25)10-18(14)30-31(27,28)29)19-21-22-20(26)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25H,1-3H3,(H,22,26)(H2,27,28,29)

InChIKey

JNWFIPVDEINBAI-UHFFFAOYSA-N

Compound name

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] 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]+	445.12715	202.8
[M+Na]+	467.10909	211.1
[M-H]-	443.11259	205.1
[M+NH4]+	462.15369	208.8
[M+K]+	483.08303	206.9
[M+H-H2O]+	427.11713	192.2
[M+HCOO]-	489.11807	220.6
[M+CH3COO]-	503.13372	223.7
[M+Na-2H]-	465.09454	198.5
[M]+	444.11932	206.4
[M]-	444.12042	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.12715

202.8

[M+Na]+

467.10909

211.1

[M-H]-

443.11259

205.1

[M+NH4]+

462.15369

208.8

[M+K]+

483.08303

206.9

[M+H-H2O]+

427.11713

192.2

[M+HCOO]-

489.11807

220.6

[M+CH3COO]-

503.13372

223.7

[M+Na-2H]-

465.09454

198.5

[M]+

444.11932

206.4

[M]-

444.12042

206.4

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

Sta-1474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe