CID 5484354

Vitamin b(sub 17)

Structural Information

Molecular Formula
C14H15NO7
SMILES
C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H15NO7/c15-6-8(7-4-2-1-3-5-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-5,8-12,14,16-18H,(H,19,20)/t8-,9-,10-,11+,12-,14+/m0/s1
InChIKey
XLSLFPQAPYONPW-WHUHBCJBSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

704
References

493
Patents

309.08484 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.09212 167.0
[M+Na]+ 332.07406 175.1
[M+NH4]+ 327.11866 167.8
[M+K]+ 348.04800 170.4
[M-H]- 308.07756 160.2
[M+Na-2H]- 330.05951 165.9
[M]+ 309.08429 164.9
[M]- 309.08539 164.9
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