CID 384861

Nsc675459

Structural Information

Molecular Formula
C24H27ClO6
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)CCl
InChI
InChI=1S/C24H27ClO6/c1-6-7-14-10-16(26)29-23-18(14)22-15(8-9-24(4,5)31-22)21-19(23)20(30-17(27)11-25)12(2)13(3)28-21/h8-10,12-13,20H,6-7,11H2,1-5H3/t12-,13-,20+/m1/s1
InChIKey
ZKETYEPYLMORTH-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] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.14963 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15691 205.9
[M+Na]+ 469.13885 216.5
[M-H]- 445.14235 214.2
[M+NH4]+ 464.18345 217.9
[M+K]+ 485.11279 215.4
[M+H-H2O]+ 429.14689 198.3
[M+HCOO]- 491.14783 212.8
[M+CH3COO]- 505.16348 235.9
[M+Na-2H]- 467.12430 208.5
[M]+ 446.14908 216.8
[M]- 446.15018 216.8
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.