CID 83894

Sulpho nhs biotin

Structural Information

Molecular Formula
C14H19N3O8S2
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)O
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)
InChIKey
YCZTUBHUGXHSKE-UHFFFAOYSA-N
Compound name
2,5-dioxo-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxy]pyrrolidine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

384
Patents

421.06137 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.06865 196.3
[M+Na]+ 444.05059 197.3
[M+NH4]+ 439.09519 197.3
[M+K]+ 460.02453 199.4
[M-H]- 420.05409 190.5
[M+Na-2H]- 442.03604 190.4
[M]+ 421.06082 194.6
[M]- 421.06192 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe