CID 6433481

Hygromycin a

Structural Information

Molecular Formula
C23H29NO12
SMILES
C/C(=C\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]([C@@H]4[C@H]([C@@H]3O)OCO4)O)O
InChI
InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1
InChIKey
YQYJSBFKSSDGFO-IIHALWDASA-N
Compound name
(E)-N-[(3aS,4R,5R,6S,7R,7aR)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyphenyl]-2-methylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

429
References

14
Patents

511.16898 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.17626 226.0
[M+Na]+ 534.15820 226.8
[M-H]- 510.16170 224.0
[M+NH4]+ 529.20280 227.3
[M+K]+ 550.13214 233.4
[M+H-H2O]+ 494.16624 216.1
[M+HCOO]- 556.16718 229.2
[M+CH3COO]- 570.18283 240.0
[M+Na-2H]- 532.14365 243.8
[M]+ 511.16843 234.3
[M]- 511.16953 234.3
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