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]+ 303.159076 166.7
[M+Na]+ 325.141018 175.2
[M-H]- 301.144524 173.0
[M+NH4]+ 320.185623 188.5
[M+K]+ 341.114958 173.2
[M+H-H2O]+ 285.149060 161.2
[M+HCOO]- 347.150001 178.5
[M+CH3COO]- 361.165651 178.3
[M+Na-2H]- 323.126466 171.5
[M]+ 302.15125142 168.1
[M]- 302.15234858 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.