CID 62991

Is-5-mn-2-glu

Structural Information

Molecular Formula
C12H17NO12
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C12H17NO12/c14-5-6(15)10(11(17)18)24-12(7(5)16)23-3-1-21-9-4(25-13(19)20)2-22-8(3)9/h3-10,12,14-16H,1-2H2,(H,17,18)/t3-,4+,5?,6?,7?,8+,9+,10?,12?/m0/s1
InChIKey
MQHSDQNPAIOBOQ-KUIJWGRUSA-N
Compound name
6-[[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.07507 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08235 172.6
[M+Na]+ 390.06429 176.3
[M+NH4]+ 385.10889 174.5
[M+K]+ 406.03823 185.8
[M-H]- 366.06779 173.9
[M+Na-2H]- 388.04974 166.5
[M]+ 367.07452 172.4
[M]- 367.07562 172.4
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.