PubChemLite - 109276-34-8 (C16H29N5O3S)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NN)NC(=O)N2

InChI

InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1

InChIKey

IJJWOSAXNHWBPR-HUBLWGQQSA-N

Compound name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-hydrazinyl-6-oxohexyl)pentanamide

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]+	372.20638	185.2
[M+Na]+	394.18832	186.0
[M-H]-	370.19182	182.4
[M+NH4]+	389.23292	197.0
[M+K]+	410.16226	181.6
[M+H-H2O]+	354.19636	177.8
[M+HCOO]-	416.19730	195.4
[M+CH3COO]-	430.21295	216.8
[M+Na-2H]-	392.17377	180.7
[M]+	371.19855	182.1
[M]-	371.19965	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.20638

185.2

[M+Na]+

394.18832

186.0

[M-H]-

370.19182

182.4

[M+NH4]+

389.23292

197.0

[M+K]+

410.16226

181.6

[M+H-H2O]+

354.19636

177.8

[M+HCOO]-

416.19730

195.4

[M+CH3COO]-

430.21295

216.8

[M+Na-2H]-

392.17377

180.7

[M]+

371.19855

182.1

[M]-

371.19965

182.1

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

109276-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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