CID 388123

Nsc682594

Structural Information

Molecular Formula
C22H26O7
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C(=O)C(C(O3)(C)C)O)C4=C2[C@H]([C@H]([C@@H](O4)C)C)O
InChI
InChI=1S/C22H26O7/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/h8-10,16,21,24,26H,6-7H2,1-5H3/t9-,10-,16-,21?/m0/s1
InChIKey
VIQMOWNIIAZFIJ-HFJOXZBASA-N
Compound name
(16S,17R,18S)-11,18-dihydroxy-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)-tetraene-4,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.16785 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 195.3
[M+Na]+ 425.15707 206.0
[M-H]- 401.16057 201.7
[M+NH4]+ 420.20167 207.1
[M+K]+ 441.13101 205.6
[M+H-H2O]+ 385.16511 187.9
[M+HCOO]- 447.16605 203.8
[M+CH3COO]- 461.18170 228.2
[M+Na-2H]- 423.14252 198.0
[M]+ 402.16730 201.6
[M]- 402.16840 201.6
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.