PubChemLite - Bptes (C24H24N6O2S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)NC(=O)CC4=CC=CC=C4

InChI

InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)

InChIKey

MDJIPXYRSZHCFS-UHFFFAOYSA-N

Compound name

2-phenyl-N-[5-[2-[2-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

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]+	525.11958	211.8
[M+Na]+	547.10152	219.7
[M-H]-	523.10502	219.5
[M+NH4]+	542.14612	216.8
[M+K]+	563.07546	210.2
[M+H-H2O]+	507.10956	204.0
[M+HCOO]-	569.11050	219.7
[M+CH3COO]-	583.12615	218.4
[M+Na-2H]-	545.08697	211.0
[M]+	524.11175	216.9
[M]-	524.11285	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.11958

211.8

[M+Na]+

547.10152

219.7

[M-H]-

523.10502

219.5

[M+NH4]+

542.14612

216.8

[M+K]+

563.07546

210.2

[M+H-H2O]+

507.10956

204.0

[M+HCOO]-

569.11050

219.7

[M+CH3COO]-

583.12615

218.4

[M+Na-2H]-

545.08697

211.0

[M]+

524.11175

216.9

[M]-

524.11285

216.9

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

Bptes

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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