CID 6445915

Lankacidin c 14-butyrate

Structural Information

Molecular Formula
C29H39NO8
SMILES
CCCC(=O)O[C@H]\1C[C@@H]2[C@H](C(=O)[C@]([C@@H](/C=C(\C=C/[C@H](C/C=C(\C=C1)/C)O)/C)NC(=O)C(=O)C)(C(=O)O2)C)C
InChI
InChI=1S/C29H39NO8/c1-7-8-25(33)37-22-14-11-17(2)9-12-21(32)13-10-18(3)15-24(30-27(35)20(5)31)29(6)26(34)19(4)23(16-22)38-28(29)36/h9-11,13-15,19,21-24,32H,7-8,12,16H2,1-6H3,(H,30,35)/b13-10-,14-11-,17-9-,18-15-/t19-,21+,22-,23-,24-,29+/m1/s1
InChIKey
MAOODFYYYOSSRI-UHVRTZPQSA-N
Compound name
[(1S,2R,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7-hydroxy-1,4,10,19-tetramethyl-17,18-dioxo-2-(2-oxopropanoylamino)-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2676 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.27488 252.6
[M+Na]+ 552.25682 249.0
[M-H]- 528.26032 233.1
[M+NH4]+ 547.30142 259.7
[M+K]+ 568.23076 250.9
[M+H-H2O]+ 512.26486 254.0
[M+HCOO]- 574.26580 244.3
[M+CH3COO]- 588.28145 247.5
[M+Na-2H]- 550.24227 253.2
[M]+ 529.26705 257.4
[M]- 529.26815 257.4
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