CID 6474888

Heterolitin-f

Structural Information

Molecular Formula
C27H30O10
SMILES
C/C=C(/C)\C(=O)OC1[C@@H]([C@@H](C/C(=C/C(=O)OC)/[C@]2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
InChI
InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9-/t14-,15-,21?,27+/m1/s1
InChIKey
WZHLOZOCPVZWTE-NDSQVDMHSA-N
Compound name
[(4S,5Z,7R,8R)-4-(2-methoxy-2-oxoacetyl)-5-(2-methoxy-2-oxoethylidene)-7,8-dimethyl-2,13,15-trioxatetracyclo[8.6.1.04,17.012,16]heptadeca-1(17),10,12(16)-trien-9-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

514.1839 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.19118 219.4
[M+Na]+ 537.17312 222.5
[M-H]- 513.17662 222.0
[M+NH4]+ 532.21772 223.8
[M+K]+ 553.14706 223.6
[M+H-H2O]+ 497.18116 216.3
[M+HCOO]- 559.18210 221.6
[M+CH3COO]- 573.19775 249.6
[M+Na-2H]- 535.15857 211.7
[M]+ 514.18335 222.5
[M]- 514.18445 222.5
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.