CID 6445146

Lankacidin c diacetate

Structural Information

Molecular Formula
C29H37NO9
SMILES
C[C@@H]1[C@H]2C[C@@H](/C=C\C(=C/C[C@@H](/C=C\C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)\C)OC(=O)C)\C)OC(=O)C
InChI
InChI=1S/C29H37NO9/c1-16-8-11-22(37-20(5)32)12-10-17(2)14-25(30-27(35)19(4)31)29(7)26(34)18(3)24(39-28(29)36)15-23(13-9-16)38-21(6)33/h8-10,12-14,18,22-25H,11,15H2,1-7H3,(H,30,35)/b12-10-,13-9-,16-8-,17-14-/t18-,22+,23-,24-,25-,29+/m1/s1
InChIKey
ZFELIRXUSWRMPY-DEGHCPDGSA-N
Compound name
[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-13-acetyloxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2468 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.25408 222.3
[M+Na]+ 566.23602 225.5
[M+NH4]+ 561.28062 225.4
[M+K]+ 582.20996 220.4
[M-H]- 542.23952 212.9
[M+Na-2H]- 564.22147 207.7
[M]+ 543.24625 219.2
[M]- 543.24735 219.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.