CID 3007726

[amino(hydroxy)[?]yl]methyl ethyl carbonate

Structural Information

Molecular Formula
C13H15N5O6
SMILES
CCOC(=O)OC[C@@H]1[C@H]([C@H]2[C@@H](O1)N3C4=NC=NC(=C4N=C3O2)N)O
InChI
InChI=1S/C13H15N5O6/c1-2-21-13(20)22-3-5-7(19)8-11(23-5)18-10-6(17-12(18)24-8)9(14)15-4-16-10/h4-5,7-8,11,19H,2-3H2,1H3,(H2,14,15,16)/t5-,7-,8+,11-/m1/s1
InChIKey
SNHSRJRAAYRBKH-ICQCTTRCSA-N
Compound name
[(11S,12R,13R,15R)-6-amino-12-hydroxy-10,14-dioxa-1,3,5,8-tetrazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8-tetraen-13-yl]methyl ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.10223 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10951 171.4
[M+Na]+ 360.09145 181.6
[M-H]- 336.09495 174.2
[M+NH4]+ 355.13605 184.6
[M+K]+ 376.06539 181.7
[M+H-H2O]+ 320.09949 165.7
[M+HCOO]- 382.10043 186.8
[M+CH3COO]- 396.11608 182.4
[M+Na-2H]- 358.07690 172.4
[M]+ 337.10168 179.0
[M]- 337.10278 179.0
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

No patent data available for this compound.