CID 6445147

Lankacidinol 2',8,14-triacetate

Structural Information

Molecular Formula
C31H41NO10
SMILES
C[C@@H]1[C@H]2C[C@@H](/C=C\C(=C/C[C@@H](/C=C\C(=C/C([C@@](C1=O)(C(=O)O2)C)NC(=O)[C@@H](C)OC(=O)C)\C)OC(=O)C)\C)OC(=O)C
InChI
InChI=1S/C31H41NO10/c1-17-9-12-24(40-22(6)34)13-11-18(2)15-27(32-29(37)20(4)39-21(5)33)31(8)28(36)19(3)26(42-30(31)38)16-25(14-10-17)41-23(7)35/h9-11,13-15,19-20,24-27H,12,16H2,1-8H3,(H,32,37)/b13-11-,14-10-,17-9-,18-15-/t19-,20-,24+,25-,26-,27?,31+/m1/s1
InChIKey
RMCSQXVZXRVVLQ-FAWXZBCKSA-N
Compound name
[(1S,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-13-acetyloxy-2-[[(2R)-2-acetyloxypropanoyl]amino]-1,4,10,19-tetramethyl-17,18-dioxo-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

587.2731 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.28038 260.5
[M+Na]+ 610.26232 255.4
[M-H]- 586.26582 241.6
[M+NH4]+ 605.30692 265.5
[M+K]+ 626.23626 259.8
[M+H-H2O]+ 570.27036 262.5
[M+HCOO]- 632.27130 251.3
[M+CH3COO]- 646.28695 257.9
[M+Na-2H]- 608.24777 260.2
[M]+ 587.27255 267.9
[M]- 587.27365 267.9
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