CID 468340

Chembl7633

Structural Information

Molecular Formula
C23H26O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@@H]([C@H](O4)CC)C
InChI
InChI=1S/C23H26O5/c1-6-8-13-11-16(24)27-22-17(13)21-14(9-10-23(4,5)28-21)20-18(22)19(25)12(3)15(7-2)26-20/h9-12,15H,6-8H2,1-5H3/t12-,15-/m1/s1
InChIKey
AANKYZBKRDCCHT-IUODEOHRSA-N
Compound name
(16R,17R)-16-ethyl-10,10,17-trimethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.178 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18528 192.1
[M+Na]+ 405.16722 203.0
[M-H]- 381.17072 200.8
[M+NH4]+ 400.21182 205.9
[M+K]+ 421.14116 202.0
[M+H-H2O]+ 365.17526 183.6
[M+HCOO]- 427.17620 204.6
[M+CH3COO]- 441.19185 227.0
[M+Na-2H]- 403.15267 196.5
[M]+ 382.17745 199.5
[M]- 382.17855 199.5
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.