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 250.9
[M+Na]+ 566.23602 247.3
[M-H]- 542.23952 232.5
[M+NH4]+ 561.28062 257.8
[M+K]+ 582.20996 250.5
[M+H-H2O]+ 526.24406 252.6
[M+HCOO]- 588.24500 243.3
[M+CH3COO]- 602.26065 250.9
[M+Na-2H]- 564.22147 251.7
[M]+ 543.24625 257.2
[M]- 543.24735 257.2
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

patents stripe