CID 388124

Nsc682595

Structural Information

Molecular Formula
C22H28O7
SMILES
CCCC1=CC(=O)OC2=C1C3=C([C@@H]([C@@H](C(O3)(C)C)O)O)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O
InChI
InChI=1S/C22H28O7/c1-6-7-11-8-12(23)28-18-13(11)20-15(17(25)21(26)22(4,5)29-20)19-14(18)16(24)9(2)10(3)27-19/h8-10,16-17,21,24-26H,6-7H2,1-5H3/t9-,10-,16-,17-,21-/m0/s1
InChIKey
GIHXLUNIOJIQJL-MDCMWHRFSA-N
Compound name
(11S,12S,16S,17R,18S)-11,12,18-trihydroxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

404.1835 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 197.9
[M+Na]+ 427.17272 207.9
[M-H]- 403.17622 203.0
[M+NH4]+ 422.21732 209.1
[M+K]+ 443.14666 207.3
[M+H-H2O]+ 387.18076 190.7
[M+HCOO]- 449.18170 204.7
[M+CH3COO]- 463.19735 226.8
[M+Na-2H]- 425.15817 200.1
[M]+ 404.18295 203.3
[M]- 404.18405 203.3
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.