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
2
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]+ 189.032836 139.9
[M+Na]+ 211.014778 147.8
[M-H]- 187.018284 138.1
[M+NH4]+ 206.059383 160.0
[M+K]+ 226.988718 144.7
[M+H-H2O]+ 171.022820 135.6
[M+HCOO]- 233.023761 150.4
[M+CH3COO]- 247.039411 170.7
[M+Na-2H]- 209.000226 138.1
[M]+ 188.02501142 136.2
[M]- 188.02610858 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

literature stripe

Patent stripe

patents stripe