PubChemLite - Prodrug of tak-456 (C24H24F2N9O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[N+]1=CN(N=C1)C[C@](C2=C(C=C(C=C2)F)F)([C@H](N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5)O)O

InChI

InChI=1S/C24H24F2N9O5/c1-16(36)40-15-31-13-28-32(14-31)11-24(39,20-7-2-17(25)10-21(20)26)22(37)34-9-8-33(23(34)38)18-3-5-19(6-4-18)35-12-27-29-30-35/h2-7,10,12-14,22,37,39H,8-9,11,15H2,1H3/q+1/t22-,24+/m1/s1

InChIKey

MOYVSZWJEDCYKH-VWNXMTODSA-N

Compound name

[1-[(2R,3R)-2-(2,4-difluorophenyl)-2,3-dihydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]propyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate

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]+	557.19408	217.4
[M+Na]+	579.17602	223.1
[M-H]-	555.17952	221.6
[M+NH4]+	574.22062	212.9
[M+K]+	595.14996	212.1
[M+H-H2O]+	539.18406	206.4
[M+HCOO]-	601.18500	223.1
[M+CH3COO]-	615.20065	235.6
[M+Na-2H]-	577.16147	214.9
[M]+	556.18625	216.6
[M]-	556.18735	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.19408

217.4

[M+Na]+

579.17602

223.1

[M-H]-

555.17952

221.6

[M+NH4]+

574.22062

212.9

[M+K]+

595.14996

212.1

[M+H-H2O]+

539.18406

206.4

[M+HCOO]-

601.18500

223.1

[M+CH3COO]-

615.20065

235.6

[M+Na-2H]-

577.16147

214.9

[M]+

556.18625

216.6

[M]-

556.18735

216.6

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

Prodrug of tak-456

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe