CID 6444887

Lankacidin c 14-propionate

Structural Information

Molecular Formula
C28H37NO8
SMILES
CCC(=O)OC\1CC2C(C(=O)C(C(/C=C(\C=C/C(C/C=C(\C=C1)/C)O)/C)NC(=O)C(=O)C)(C(=O)O2)C)C
InChI
InChI=1S/C28H37NO8/c1-7-24(32)36-21-13-10-16(2)8-11-20(31)12-9-17(3)14-23(29-26(34)19(5)30)28(6)25(33)18(4)22(15-21)37-27(28)35/h8-10,12-14,18,20-23,31H,7,11,15H2,1-6H3,(H,29,34)/b12-9-,13-10-,16-8-,17-14-
InChIKey
MVBHIBDXUKHKJE-GOMPZBTHSA-N
Compound name
[(3Z,5Z,9Z,11Z)-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] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.2519 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.25918 219.2
[M+Na]+ 538.24112 223.0
[M+NH4]+ 533.28572 223.0
[M+K]+ 554.21506 217.0
[M-H]- 514.24462 210.3
[M+Na-2H]- 536.22657 204.8
[M]+ 515.25135 216.4
[M]- 515.25245 216.4
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

No patent data available for this compound.