CID 13786694

Scleroderolide

Structural Information

Molecular Formula
C18H16O6
SMILES
C[C@H]1C(C2=C(O1)C3=C4C(=C2O)C(=O)C(=O)OC4=C(C=C3C)O)(C)C
InChI
InChI=1S/C18H16O6/c1-6-5-8(19)15-10-9(6)16-12(18(3,4)7(2)23-16)13(20)11(10)14(21)17(22)24-15/h5,7,19-20H,1-4H3/t7-/m0/s1
InChIKey
MYDJDVOVZVSVIE-ZETCQYMHSA-N
Compound name
(12S)-6,15-dihydroxy-8,12,13,13-tetramethyl-4,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14)-pentaene-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.0947 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 171.3
[M+Na]+ 351.08392 183.9
[M-H]- 327.08742 177.4
[M+NH4]+ 346.12852 189.8
[M+K]+ 367.05786 181.8
[M+H-H2O]+ 311.09196 167.0
[M+HCOO]- 373.09290 184.6
[M+CH3COO]- 387.10855 212.0
[M+Na-2H]- 349.06937 175.2
[M]+ 328.09415 178.0
[M]- 328.09525 178.0
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

patents stripe