CID 131752490

(z,z)-2-methyl-5-(8,11,14-pentadecatrienyl)-1,3-benzenediol

Structural Information

Molecular Formula
C22H32O2
SMILES
CC1=C(C=C(C=C1O)CCCCCCC/C=C\C/C=C/CC=C)O
InChI
InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5+,9-8-
InChIKey
UKMBKJYRCZVQFL-NKEWZBFXSA-N
Compound name
2-methyl-5-[(8Z,11E)-pentadeca-8,11,14-trienyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.24023 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.247506 185.1
[M+Na]+ 351.229448 189.9
[M-H]- 327.232954 184.6
[M+NH4]+ 346.274053 198.5
[M+K]+ 367.203388 182.3
[M+H-H2O]+ 311.237490 178.2
[M+HCOO]- 373.238431 203.3
[M+CH3COO]- 387.254081 209.1
[M+Na-2H]- 349.214896 183.4
[M]+ 328.23968142 187.8
[M]- 328.24077858 187.8
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.