CID 487705

(10bs,3as,7r)-7-ethyl-10b,3a-dimethyl-1,2,3,5,7,8,10b,10c,3a,5a-decahydro-5,8-dioxaacephenanthrylene-4,9-dione

Structural Information

Molecular Formula
C18H22O4
SMILES
CC[C@@H]1C2=CC3[C@@H]4[C@@](C2=CC(=O)O1)(CCC[C@@]4(C(=O)O3)C)C
InChI
InChI=1S/C18H22O4/c1-4-12-10-8-13-15-17(2,11(10)9-14(19)21-12)6-5-7-18(15,3)16(20)22-13/h8-9,12-13,15H,4-7H2,1-3H3/t12-,13?,15-,17-,18+/m1/s1
InChIKey
YKMNHNGICJREFN-WZUUNCOSSA-N
Compound name
(1S,6R,12S,16R)-6-ethyl-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 166.7
[M+Na]+ 325.14102 175.2
[M-H]- 301.14452 173.0
[M+NH4]+ 320.18562 188.5
[M+K]+ 341.11496 173.2
[M+H-H2O]+ 285.14906 161.2
[M+HCOO]- 347.15000 178.5
[M+CH3COO]- 361.16565 178.3
[M+Na-2H]- 323.12647 171.5
[M]+ 302.15125 168.1
[M]- 302.15235 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.