CID 171117846

(2r,5r,8r,9s,10r)-2alpha-hydroxy-cleroda-3,13-dien-16,15-olide-18-oic acid

Structural Information

Molecular Formula
C20H28O5
SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)C[C@H](C=C2C(=O)O)O)C
InChI
InChI=1S/C20H28O5/c1-12-4-6-20(3)15(18(23)24)9-14(21)10-16(20)19(12,2)7-5-13-8-17(22)25-11-13/h8-9,12,14,16,21H,4-7,10-11H2,1-3H3,(H,23,24)/t12-,14+,16-,19+,20+/m1/s1
InChIKey
IVBXOAXVGAFCGB-SXLTXYRYSA-N
Compound name
(3R,4aR,5S,6R,8aR)-3-hydroxy-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.19366 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 181.3
[M+Na]+ 371.18288 187.3
[M-H]- 347.18638 186.3
[M+NH4]+ 366.22748 198.8
[M+K]+ 387.15682 184.5
[M+H-H2O]+ 331.19092 176.8
[M+HCOO]- 393.19186 193.2
[M+CH3COO]- 407.20751 209.8
[M+Na-2H]- 369.16833 180.6
[M]+ 348.19311 180.0
[M]- 348.19421 180.0
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.