CID 183009

131119-04-5

Structural Information

Molecular Formula
C16H23N3O8
SMILES
CN(CCCC(C1=CN=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)N=O
InChI
InChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1
InChIKey
KNPUXTWHFSLCDT-BBYIEOQPSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[methyl(nitroso)amino]-1-pyridin-3-ylbutoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

32
Patents

385.14853 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15581 186.8
[M+Na]+ 408.13775 192.4
[M+NH4]+ 403.18235 188.4
[M+K]+ 424.11169 192.5
[M-H]- 384.14125 187.0
[M+Na-2H]- 406.12320 186.7
[M]+ 385.14798 186.8
[M]- 385.14908 186.8
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