PubChemLite - Ro09-2687 (C26H30F3N5O3S)

Structural Information

Molecular Formula

SMILES

C[C@]\1(CC[C@H]([C@@H](/C1=C\OC)CN2C=NC=N2)COC3=CC=C(C=C3)OC(F)(F)F)CCSC4=NC=CC=N4

InChI

InChI=1S/C26H30F3N5O3S/c1-25(10-13-38-24-31-11-3-12-32-24)9-8-19(22(23(25)16-35-2)14-34-18-30-17-33-34)15-36-20-4-6-21(7-5-20)37-26(27,28)29/h3-7,11-12,16-19,22H,8-10,13-15H2,1-2H3/b23-16+/t19-,22-,25-/m0/s1

InChIKey

NLABUXCLJXOMNA-HFEWXBMASA-N

Compound name

2-[2-[(1S,2E,3S,4R)-2-(methoxymethylidene)-1-methyl-3-(1,2,4-triazol-1-ylmethyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]cyclohexyl]ethylsulfanyl]pyrimidine

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]+	550.20943	228.2
[M+Na]+	572.19137	234.2
[M-H]-	548.19487	229.8
[M+NH4]+	567.23597	229.9
[M+K]+	588.16531	226.5
[M+H-H2O]+	532.19941	213.0
[M+HCOO]-	594.20035	232.5
[M+CH3COO]-	608.21600	242.9
[M+Na-2H]-	570.17682	224.9
[M]+	549.20160	229.0
[M]-	549.20270	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.20943

228.2

[M+Na]+

572.19137

234.2

[M-H]-

548.19487

229.8

[M+NH4]+

567.23597

229.9

[M+K]+

588.16531

226.5

[M+H-H2O]+

532.19941

213.0

[M+HCOO]-

594.20035

232.5

[M+CH3COO]-

608.21600

242.9

[M+Na-2H]-

570.17682

224.9

[M]+

549.20160

229.0

[M]-

549.20270

229.0

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

Ro09-2687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe