CID 3003856

Nsc156117

Structural Information

Molecular Formula
C11H12N2O7
SMILES
COC(=O)C1=CC(=O)N=C2N1[C@@H]3[C@@H](O2)[C@H]([C@@H](O3)CO)O
InChI
InChI=1S/C11H12N2O7/c1-18-10(17)4-2-6(15)12-11-13(4)9-8(20-11)7(16)5(3-14)19-9/h2,5,7-9,14,16H,3H2,1H3/t5-,7-,8-,9-/m0/s1
InChIKey
GHWRPIWERNQUAK-ZITKLIBNSA-N
Compound name
methyl (2S,4S,5S,6S)-5-hydroxy-4-(hydroxymethyl)-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-diene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06445 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07173 156.8
[M+Na]+ 307.05367 166.8
[M-H]- 283.05717 159.4
[M+NH4]+ 302.09827 171.9
[M+K]+ 323.02761 167.0
[M+H-H2O]+ 267.06171 152.1
[M+HCOO]- 329.06265 171.9
[M+CH3COO]- 343.07830 194.7
[M+Na-2H]- 305.03912 159.2
[M]+ 284.06390 162.3
[M]- 284.06500 162.3
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.