CID 6710714

Biotin n-hydroxysuccinimide ester

Structural Information

Molecular Formula

C₁₄H₁₉N₃O₅S

SMILES

C1CC(=O)N(C1=O)OC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3

InChI

InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9-,13-/m0/s1

InChIKey

YMXHPSHLTSZXKH-RVBZMBCESA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 56
References: 17919
Patents: 341.10455 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

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]+	342.111826	181.1
[M+Na]+	364.093768	186.7
[M-H]-	340.097274	182.3
[M+NH4]+	359.138373	195.9
[M+K]+	380.067708	183.6
[M+H-H2O]+	324.101810	175.9
[M+HCOO]-	386.102751	189.5
[M+CH3COO]-	400.118401	201.5
[M+Na-2H]-	362.079216	173.0
[M]+	341.10400142	180.5
[M]-	341.10509858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe