PubChemLite - Sulphosuccinimido biotin (C14H19N3O8S2)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)NC(=O)N2

InChI

InChI=1S/C14H19N3O8S2/c18-10-5-9(27(22,23)24)13(20)17(10)25-11(19)4-2-1-3-8-12-7(6-26-8)15-14(21)16-12/h7-9,12H,1-6H2,(H2,15,16,21)(H,22,23,24)/t7-,8-,9?,12-/m0/s1

InChIKey

YCZTUBHUGXHSKE-VVCAKUBGSA-N

Compound name

1-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid

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]+	422.06865	195.4
[M+Na]+	444.05059	200.7
[M-H]-	420.05409	195.2
[M+NH4]+	439.09519	206.4
[M+K]+	460.02453	197.6
[M+H-H2O]+	404.05863	193.4
[M+HCOO]-	466.05957	196.8
[M+CH3COO]-	480.07522	211.0
[M+Na-2H]-	442.03604	189.4
[M]+	421.06082	197.4
[M]-	421.06192	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.06865

195.4

[M+Na]+

444.05059

200.7

[M-H]-

420.05409

195.2

[M+NH4]+

439.09519

206.4

[M+K]+

460.02453

197.6

[M+H-H2O]+

404.05863

193.4

[M+HCOO]-

466.05957

196.8

[M+CH3COO]-

480.07522

211.0

[M+Na-2H]-

442.03604

189.4

[M]+

421.06082

197.4

[M]-

421.06192

197.4

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

Sulphosuccinimido biotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe