CID 131752211

Oryzalic acid a

Structural Information

Molecular Formula
C20H30O5
SMILES
CC1(C2CCC3CC2(CCC1C(C)(C)C(=O)O)C4C3(O4)C)CC(=O)O
InChI
InChI=1S/C20H30O5/c1-17(2,16(23)24)12-7-8-20-9-11(19(4)15(20)25-19)5-6-13(20)18(12,3)10-14(21)22/h11-13,15H,5-10H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
QGTMYAPGXJWNQR-UHFFFAOYSA-N
Compound name
2-[5-(carboxymethyl)-5,10-dimethyl-11-oxatetracyclo[7.3.1.01,6.010,12]tridecan-4-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.20932 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 182.9
[M+Na]+ 373.19854 190.8
[M+NH4]+ 368.24314 194.2
[M+K]+ 389.17248 185.4
[M-H]- 349.20204 189.9
[M+Na-2H]- 371.18399 186.2
[M]+ 350.20877 187.5
[M]- 350.20987 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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