PubChemLite - Tmc647055 (C32H38N4O6S)

Structural Information

Molecular Formula

SMILES

CN1CCOCCN(S(=O)(=O)NC(=O)C2=CC3=C(C=C2)C(=C4N3CC(=CC5=C4C=CC(=C5)OC)C1=O)C6CCCCC6)C

InChI

InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)

InChIKey

UOBYJVFBFSLCTQ-UHFFFAOYSA-N

Compound name

28-cyclohexyl-22-methoxy-10,16-dimethyl-9,9-dioxo-13-oxa-9lambda6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

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]+	607.25848	242.6
[M+Na]+	629.24042	248.5
[M-H]-	605.24392	243.6
[M+NH4]+	624.28502	244.3
[M+K]+	645.21436	247.4
[M+H-H2O]+	589.24846	236.4
[M+HCOO]-	651.24940	239.4
[M+CH3COO]-	665.26505	244.5
[M+Na-2H]-	627.22587	239.7
[M]+	606.25065	241.0
[M]-	606.25175	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.25848

242.6

[M+Na]+

629.24042

248.5

[M-H]-

605.24392

243.6

[M+NH4]+

624.28502

244.3

[M+K]+

645.21436

247.4

[M+H-H2O]+

589.24846

236.4

[M+HCOO]-

651.24940

239.4

[M+CH3COO]-

665.26505

244.5

[M+Na-2H]-

627.22587

239.7

[M]+

606.25065

241.0

[M]-

606.25175

241.0

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

Tmc647055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe