CID 433636

Dtxsid30996669

Structural Information

Molecular Formula
C20H28O5
SMILES
CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
InChI
InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3
InChIKey
PSVHVXLCVSKJGM-UHFFFAOYSA-N
Compound name
9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

348.19366 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 176.9
[M+Na]+ 371.18288 182.2
[M-H]- 347.18638 174.8
[M+NH4]+ 366.22748 201.6
[M+K]+ 387.15682 176.8
[M+H-H2O]+ 331.19092 169.9
[M+HCOO]- 393.19186 174.5
[M+CH3COO]- 407.20751 183.7
[M+Na-2H]- 369.16833 182.2
[M]+ 348.19311 174.9
[M]- 348.19421 174.9
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