CID 454254

12-acetoxycalanolide a

Structural Information

Molecular Formula
C24H28O6
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)OC(=O)C
InChI
InChI=1S/C24H28O6/c1-7-8-15-11-17(26)29-23-18(15)22-16(9-10-24(5,6)30-22)21-19(23)20(28-14(4)25)12(2)13(3)27-21/h9-13,20H,7-8H2,1-6H3/t12-,13-,20+/m1/s1
InChIKey
UVGXEFBQPYOCKP-IZDJOXEWSA-N
Compound name
[(4R,5R,6S)-4,5,16,16-tetramethyl-10-oxo-12-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

412.1886 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.19588 199.5
[M+Na]+ 435.17782 209.5
[M-H]- 411.18132 208.0
[M+NH4]+ 430.22242 211.9
[M+K]+ 451.15176 209.7
[M+H-H2O]+ 395.18586 191.0
[M+HCOO]- 457.18680 210.8
[M+CH3COO]- 471.20245 232.6
[M+Na-2H]- 433.16327 202.6
[M]+ 412.18805 208.1
[M]- 412.18915 208.1
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.