CID 25245825

Germacra-1(10),4,11(13)-trien-12-oate

Structural Information

Molecular Formula
C15H22O2
SMILES
C/C/1=C\CC/C(=C/C[C@@H](CC1)C(=C)C(=O)O)/C
InChI
InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/b11-5+,12-8+/t14-/m1/s1
InChIKey
IBJVPIJUFFVDBS-JBMXZMKISA-N
Compound name
2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

38
Patents

234.16199 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 153.4
[M+Na]+ 257.15121 158.2
[M-H]- 233.15471 152.7
[M+NH4]+ 252.19581 168.1
[M+K]+ 273.12515 156.2
[M+H-H2O]+ 217.15925 151.0
[M+HCOO]- 279.16019 170.2
[M+CH3COO]- 293.17584 187.7
[M+Na-2H]- 255.13666 152.2
[M]+ 234.16144 147.4
[M]- 234.16254 147.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe