CID 6437836

Peretinoin

Structural Information

Molecular Formula
C20H30O2
SMILES
CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C(=O)O)/C)/C)/C)C
InChI
InChI=1S/C20H30O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,21,22)/b14-8+,17-11+,18-13+,19-15+
InChIKey
UUBHZHZSIKRVIV-KCXSXWJSSA-N
Compound name
(2E,4E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,10,14-pentaenoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

28
References

1005
Patents

302.22458 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 180.8
[M+Na]+ 325.213798 183.1
[M-H]- 301.217304 178.0
[M+NH4]+ 320.258403 195.2
[M+K]+ 341.187738 178.0
[M+H-H2O]+ 285.221840 175.2
[M+HCOO]- 347.222781 195.4
[M+CH3COO]- 361.238431 206.2
[M+Na-2H]- 323.199246 174.1
[M]+ 302.22403142 180.6
[M]- 302.22512858 180.6
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