CID 15558357

Trans-humulinic acid, tms

Structural Information

Molecular Formula
C20H28O4
SMILES
CCC(C)C(=O)C1C(=O)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C
InChI
InChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3
InChIKey
GDCZKZRPSCZJKH-UHFFFAOYSA-N
Compound name
5-(2-methylbutanoyl)-3,3-bis(3-methylbut-2-enyl)cyclopentane-1,2,4-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

332.19876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 175.4
[M+Na]+ 355.187978 181.5
[M-H]- 331.191484 178.5
[M+NH4]+ 350.232583 193.6
[M+K]+ 371.161918 178.3
[M+H-H2O]+ 315.196020 172.0
[M+HCOO]- 377.196961 192.3
[M+CH3COO]- 391.212611 214.6
[M+Na-2H]- 353.173426 169.0
[M]+ 332.19821142 178.2
[M]- 332.19930858 178.2
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

patents stripe