CID 443629

Validamycin

Structural Information

Molecular Formula
C20H35NO13
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
InChI
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1
InChIKey
JARYYMUOCXVXNK-CSLFJTBJSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

139
References

10847
Patents

497.21085 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.21813 206.7
[M+Na]+ 520.20007 208.5
[M-H]- 496.20357 198.9
[M+NH4]+ 515.24467 206.2
[M+K]+ 536.17401 207.6
[M+H-H2O]+ 480.20811 195.5
[M+HCOO]- 542.20905 208.8
[M+CH3COO]- 556.22470 233.9
[M+Na-2H]- 518.18552 231.5
[M]+ 497.21030 206.2
[M]- 497.21140 206.2
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

patents stripe