CID 171120732

Oblatone c

Structural Information

Molecular Formula
C25H38O5
SMILES
CCCC(=O)/C=C/CCCCCCCCCCCC(=O)C1=C(C=C(C=C1OC)O)O
InChI
InChI=1S/C25H38O5/c1-3-15-20(26)16-13-11-9-7-5-4-6-8-10-12-14-17-22(28)25-23(29)18-21(27)19-24(25)30-2/h13,16,18-19,27,29H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKey
MPYPBTNDJDNXSI-DTQAZKPQSA-N
Compound name
(E)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-13-ene-1,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2719 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.27918 207.5
[M+Na]+ 441.26112 209.8
[M-H]- 417.26462 206.4
[M+NH4]+ 436.30572 216.6
[M+K]+ 457.23506 204.6
[M+H-H2O]+ 401.26916 199.4
[M+HCOO]- 463.27010 223.2
[M+CH3COO]- 477.28575 226.4
[M+Na-2H]- 439.24657 202.0
[M]+ 418.27135 214.3
[M]- 418.27245 214.3
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.