PubChemLite - N-biotinyl-3,6,9-trioxaundecane-1,11-diamine trifluoroacetate salt (C18H34N4O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H34N4O5S/c19-5-7-25-9-11-27-12-10-26-8-6-20-16(23)4-2-1-3-15-17-14(13-28-15)21-18(24)22-17/h14-15,17H,1-13,19H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/m0/s1

InChIKey

KIJSBKNJFAUJFV-ZOBUZTSGSA-N

Compound name

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]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]+	419.23228	194.5
[M+Na]+	441.21422	194.7
[M-H]-	417.21772	191.1
[M+NH4]+	436.25882	204.7
[M+K]+	457.18816	191.0
[M+H-H2O]+	401.22226	186.9
[M+HCOO]-	463.22320	204.4
[M+CH3COO]-	477.23885	222.0
[M+Na-2H]-	439.19967	190.1
[M]+	418.22445	196.9
[M]-	418.22555	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.23228

194.5

[M+Na]+

441.21422

194.7

[M-H]-

417.21772

191.1

[M+NH4]+

436.25882

204.7

[M+K]+

457.18816

191.0

[M+H-H2O]+

401.22226

186.9

[M+HCOO]-

463.22320

204.4

[M+CH3COO]-

477.23885

222.0

[M+Na-2H]-

439.19967

190.1

[M]+

418.22445

196.9

[M]-

418.22555

196.9

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

N-biotinyl-3,6,9-trioxaundecane-1,11-diamine trifluoroacetate salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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