CID 71448990

Tetranorbiotin

Structural Information

Molecular Formula
C6H8N2O3S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)C(=O)O)NC(=O)N2
InChI
InChI=1S/C6H8N2O3S/c9-5(10)4-3-2(1-12-4)7-6(11)8-3/h2-4H,1H2,(H,9,10)(H2,7,8,11)/t2-,3-,4+/m0/s1
InChIKey
ZYTPHRLFUPVWJX-YVZJFKFKSA-N
Compound name
(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

188.02556 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03284 139.9
[M+Na]+ 211.01478 147.8
[M-H]- 187.01828 138.1
[M+NH4]+ 206.05938 160.0
[M+K]+ 226.98872 144.7
[M+H-H2O]+ 171.02282 135.6
[M+HCOO]- 233.02376 150.4
[M+CH3COO]- 247.03941 170.7
[M+Na-2H]- 209.00023 138.1
[M]+ 188.02501 136.2
[M]- 188.02611 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.