Semapimod (C34H52N18O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\N=C(N)N)/C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)/C(=N/N=C(N)N)/C)/C(=N/N=C(N)N)/C)/C(=N/N=C(N)N)/C

InChI

InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+

InChIKey

PWDYHMBTPGXCSN-VCBMUGGBSA-N

Compound name

N,N'-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide

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]+	745.459376	265.1
[M+Na]+	767.441318	263.0
[M-H]-	743.444824	266.5
[M+NH4]+	762.485923	267.8
[M+K]+	783.415258	268.6
[M+H-H2O]+	727.449360	245.9
[M+HCOO]-	789.450301	267.7
[M+CH3COO]-	803.465951	269.9
[M+Na-2H]-	765.426766	314.9
[M]+	744.45155142	310.1
[M]-	744.45264858	310.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.459376

265.1

[M+Na]+

767.441318

263.0

[M-H]-

743.444824

266.5

[M+NH4]+

762.485923

267.8

[M+K]+

783.415258

268.6

[M+H-H2O]+

727.449360

245.9

[M+HCOO]-

789.450301

267.7

[M+CH3COO]-

803.465951

269.9

[M+Na-2H]-

765.426766

314.9

[M]+

744.45155142

310.1

[M]-

744.45264858

310.1

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

Semapimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe