CID 13732723

Methylcardol triene

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-AFJQJTPPSA-N
Compound name
2-methyl-5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

328.24023 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.24751 185.1
[M+Na]+ 351.22945 189.9
[M-H]- 327.23295 184.6
[M+NH4]+ 346.27405 198.5
[M+K]+ 367.20339 182.3
[M+H-H2O]+ 311.23749 178.2
[M+HCOO]- 373.23843 203.3
[M+CH3COO]- 387.25408 209.1
[M+Na-2H]- 349.21490 183.4
[M]+ 328.23968 187.8
[M]- 328.24078 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

literature stripe

Patent stripe

patents stripe