CID 13042283

20-oxo-5-o-beta-mycaminosyltylactone

Structural Information

Molecular Formula
C31H51NO9
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)CC=O)C)\C)C
InChI
InChI=1S/C31H51NO9/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/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
InChIKey
FERSDKADYZRIAA-CQGKBTLCSA-N
Compound name
2-[(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-5,9,13,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

581.3564 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.363676 242.4
[M+Na]+ 604.345618 245.1
[M-H]- 580.349124 246.5
[M+NH4]+ 599.390223 240.0
[M+K]+ 620.319558 246.1
[M+H-H2O]+ 564.353660 238.9
[M+HCOO]- 626.354601 247.7
[M+CH3COO]- 640.370251 260.1
[M+Na-2H]- 602.331066 229.7
[M]+ 581.35585142 241.5
[M]- 581.35694858 241.5
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.