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 239.0
[M+Na]+ 606.36122 244.4
[M+NH4]+ 601.40582 238.4
[M+K]+ 622.33516 243.1
[M-H]- 582.36472 242.4
[M+Na-2H]- 604.34667 234.5
[M]+ 583.37145 239.8
[M]- 583.37255 239.8
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.