CID 156908051

152110-34-4

Structural Information

Molecular Formula
C19H24O6
SMILES
C[C@@]12C[C@H]([C@H]([C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O)O
InChI
InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-13(12(18)15(22)23)17(2,16(24)25-19)7-10(20)14(19)21/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10-,11-,12-,13-,14-,17-,18+,19-/m1/s1
InChIKey
ZRNQDBNUGCCKBO-KEPMMDNUSA-N
Compound name
(1R,2R,5R,8R,9S,10R,11R,13R,14R)-13,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

142
Patents

348.1573 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.164576 178.3
[M+Na]+ 371.146518 185.3
[M-H]- 347.150024 181.0
[M+NH4]+ 366.191123 203.0
[M+K]+ 387.120458 180.2
[M+H-H2O]+ 331.154560 177.5
[M+HCOO]- 393.155501 184.3
[M+CH3COO]- 407.171151 187.5
[M+Na-2H]- 369.131966 177.2
[M]+ 348.15675142 175.8
[M]- 348.15784858 175.8
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.