CID 5462265

Coenzyme b(3-)

Structural Information

Molecular Formula
C11H22NO7PS
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O)(O)O
InChI
InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/t8-,10+/m1/s1
InChIKey
JBJSVEVEEGOEBZ-SCZZXKLOSA-N
Compound name
(2S,3R)-3-phosphonooxy-2-(7-sulfanylheptanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

81
References

1097
Patents

343.08545 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09273 176.6
[M+Na]+ 366.07467 177.5
[M+NH4]+ 361.11927 196.1
[M+K]+ 382.04861 177.2
[M-H]- 342.07817 169.2
[M+Na-2H]- 364.06012 171.9
[M]+ 343.08490 174.0
[M]- 343.08600 174.0
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