CID 170455956

(1r,3s,5s,8r,10r,11s,12s,13r,14s)-8,12,14-trihydroxy-5-(hydroxymethyl)-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one

Structural Information

Molecular Formula
C14H24N2O8
SMILES
CN[C@@H]1[C@@H]([C@@H]([C@@H]2[C@@H]([C@H]1O)O[C@H]3[C@@](O2)(C(=O)C[C@H](O3)CO)O)NC)O
InChI
InChI=1S/C14H24N2O8/c1-15-7-9(19)8(16-2)11-12(10(7)20)23-13-14(21,24-11)6(18)3-5(4-17)22-13/h5,7-13,15-17,19-21H,3-4H2,1-2H3/t5-,7+,8-,9-,10-,11+,12+,13-,14-/m0/s1
InChIKey
VQWKXOWQDVCEBP-WGQMBMPXSA-N
Compound name
(1R,3S,5S,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-(hydroxymethyl)-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.15326 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.160536 178.6
[M+Na]+ 371.142478 183.0
[M-H]- 347.145984 179.8
[M+NH4]+ 366.187083 188.7
[M+K]+ 387.116418 184.2
[M+H-H2O]+ 331.150520 172.8
[M+HCOO]- 393.151461 185.0
[M+CH3COO]- 407.167111 214.0
[M+Na-2H]- 369.127926 182.8
[M]+ 348.15271142 176.0
[M]- 348.15380858 176.0
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.