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

51
Patents

332.19876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 175.4
[M+Na]+ 355.18798 181.5
[M-H]- 331.19148 178.5
[M+NH4]+ 350.23258 193.6
[M+K]+ 371.16192 178.3
[M+H-H2O]+ 315.19602 172.0
[M+HCOO]- 377.19696 192.3
[M+CH3COO]- 391.21261 214.6
[M+Na-2H]- 353.17343 169.0
[M]+ 332.19821 178.2
[M]- 332.19931 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