PubChemLite - Schembl6940939 (C27H26F2N4O3S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC3COC(OC3)/C=C/C=C/C4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H26F2N4O3S/c1-19(27(34,16-33-18-31-17-32-33)24-11-10-22(28)12-25(24)29)37-23-14-35-26(36-15-23)5-3-2-4-20-6-8-21(13-30)9-7-20/h2-12,17-19,23,26,34H,14-16H2,1H3/b4-2+,5-3+/t19-,23?,26?,27-/m1/s1

InChIKey

DSYONHIDEBUHJU-BWCFEERESA-N

Compound name

4-[(1E,3E)-4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]benzonitrile

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]+	525.17668	223.7
[M+Na]+	547.15862	230.6
[M-H]-	523.16212	226.0
[M+NH4]+	542.20322	223.1
[M+K]+	563.13256	223.0
[M+H-H2O]+	507.16666	204.5
[M+HCOO]-	569.16760	224.9
[M+CH3COO]-	583.18325	226.7
[M+Na-2H]-	545.14407	218.2
[M]+	524.16885	216.9
[M]-	524.16995	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.17668

223.7

[M+Na]+

547.15862

230.6

[M-H]-

523.16212

226.0

[M+NH4]+

542.20322

223.1

[M+K]+

563.13256

223.0

[M+H-H2O]+

507.16666

204.5

[M+HCOO]-

569.16760

224.9

[M+CH3COO]-

583.18325

226.7

[M+Na-2H]-

545.14407

218.2

[M]+

524.16885

216.9

[M]-

524.16995

216.9

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

Schembl6940939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe