CID 131752433

Oryzalic acid b

Structural Information

Molecular Formula
C20H30O5
SMILES
CC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)C(C3=C)O)CC(=O)O
InChI
InChI=1S/C20H30O5/c1-11-12-5-6-14-19(4,10-15(21)22)13(18(2,3)17(24)25)7-8-20(14,9-12)16(11)23/h12-14,16,23H,1,5-10H2,2-4H3,(H,21,22)(H,24,25)
InChIKey
DKUYNSVJKKPQRW-UHFFFAOYSA-N
Compound name
2-[5-(carboxymethyl)-11-hydroxy-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 180.9
[M+Na]+ 373.19854 185.3
[M+NH4]+ 368.24314 188.8
[M+K]+ 389.17248 181.1
[M-H]- 349.20204 177.7
[M+Na-2H]- 371.18399 179.7
[M]+ 350.20877 180.4
[M]- 350.20987 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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