CID 171118666

(-)-cuminone d

Structural Information

Molecular Formula
C26H38O5
SMILES
CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)C1=C(C(=C([C@](C1=O)(C)O)O)C)O
InChI
InChI=1S/C26H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h5-6,8-9,11-12,28-29,31H,4,7,10,13-19H2,1-3H3/b6-5+,9-8-,12-11-/t26-/m0/s1
InChIKey
YJSUQPIYADONQI-ZJNXWBICSA-N
Compound name
(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2719 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.27918 206.0
[M+Na]+ 453.26112 210.3
[M-H]- 429.26462 204.1
[M+NH4]+ 448.30572 216.6
[M+K]+ 469.23506 203.1
[M+H-H2O]+ 413.26916 200.2
[M+HCOO]- 475.27010 219.8
[M+CH3COO]- 489.28575 226.1
[M+Na-2H]- 451.24657 200.5
[M]+ 430.27135 210.3
[M]- 430.27245 210.3
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

No patent data available for this compound.