CID 13042286

20-hydroxy-5-o-mycaminosyltylactone

Structural Information

Molecular Formula
C31H53NO9
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCO)C)\C)C
InChI
InChI=1S/C31H53NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,14,18-22,24-25,27-31,33,35,37-38H,9,12-13,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
InChIKey
XQKWQTHDMFMQOD-CQGKBTLCSA-N
Compound name
(4R,5S,6S,7R,9R,11E,13E,15S,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

583.372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.37928 245.4
[M+Na]+ 606.36122 247.3
[M-H]- 582.36472 248.1
[M+NH4]+ 601.40582 242.3
[M+K]+ 622.33516 248.3
[M+H-H2O]+ 566.36926 242.0
[M+HCOO]- 628.37020 249.0
[M+CH3COO]- 642.38585 258.8
[M+Na-2H]- 604.34667 232.1
[M]+ 583.37145 243.5
[M]- 583.37255 243.5
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.