CID 461794

(-)-7,8-dihydro-12-oxocalanolide b

Structural Information

Molecular Formula
C22H26O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2C(=O)[C@H]([C@@H](O4)C)C
InChI
InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12H,6-9H2,1-5H3/t11-,12-/m0/s1
InChIKey
DOQZDHYXBAJGFY-RYUDHWBXSA-N
Compound name
(16S,17S)-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-4,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

370.178 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18528 187.9
[M+Na]+ 393.16722 198.3
[M-H]- 369.17072 196.4
[M+NH4]+ 388.21182 202.2
[M+K]+ 409.14116 197.6
[M+H-H2O]+ 353.17526 179.8
[M+HCOO]- 415.17620 199.4
[M+CH3COO]- 429.19185 224.5
[M+Na-2H]- 391.15267 192.0
[M]+ 370.17745 193.7
[M]- 370.17855 193.7
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.