CID 170454928

(1r,3r,4s,5s,6r,7s,8r,10s,12r)-1,5,7-trihydroxy-12-methyl-4,6-bis(methylamino)-2,9,11,14-tetraoxatricyclo[8.5.0.03,8]pentadecan-15-one

Structural Information

Molecular Formula
C14H24N2O8
SMILES
C[C@@H]1COC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
InChI
InChI=1S/C14H24N2O8/c1-5-4-21-12(19)14(20)13(22-5)23-11-9(18)6(15-2)8(17)7(16-3)10(11)24-14/h5-11,13,15-18,20H,4H2,1-3H3/t5-,6-,7+,8+,9+,10-,11-,13+,14+/m1/s1
InChIKey
JRJXTBBSNOCSDF-JXFREYIISA-N
Compound name
(1R,3R,4S,5S,6R,7S,8R,10S,12R)-1,5,7-trihydroxy-12-methyl-4,6-bis(methylamino)-2,9,11,14-tetraoxatricyclo[8.5.0.03,8]pentadecan-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.15326 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.160536 179.1
[M+Na]+ 371.142478 182.5
[M-H]- 347.145984 183.6
[M+NH4]+ 366.187083 187.8
[M+K]+ 387.116418 189.3
[M+H-H2O]+ 331.150520 173.0
[M+HCOO]- 393.151461 186.0
[M+CH3COO]- 407.167111 216.0
[M+Na-2H]- 369.127926 183.4
[M]+ 348.15271142 175.5
[M]- 348.15380858 175.5
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.