CID 86579906

Excoecafolin c

Structural Information

Molecular Formula
C34H50O7
SMILES
CCCCCCCCC(/C=C/C=C/C(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C)O
InChI
InChI=1S/C34H50O7/c1-6-7-8-9-10-11-14-25(36)15-12-13-16-28(37)41-33-19-23(3)34(40)26(29(33)31(33,4)5)18-24(21-35)20-32(39)27(34)17-22(2)30(32)38/h12-13,15-18,23,25-27,29,35-36,39-40H,6-11,14,19-21H2,1-5H3/b15-12+,16-13+/t23-,25?,26+,27-,29-,32-,33+,34-/m1/s1
InChIKey
BEFSTLRKNUSEAK-KXXVXCMGSA-N
Compound name
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2E,4E)-6-hydroxytetradeca-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.35565 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.36293 228.0
[M+Na]+ 593.34487 232.0
[M-H]- 569.34837 228.5
[M+NH4]+ 588.38947 237.0
[M+K]+ 609.31881 228.5
[M+H-H2O]+ 553.35291 227.3
[M+HCOO]- 615.35385 229.9
[M+CH3COO]- 629.36950 249.0
[M+Na-2H]- 591.33032 224.7
[M]+ 570.35510 233.2
[M]- 570.35620 233.2
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.