CID 171119209

Alpha-carboxydimethyldecylhydroxychroman

Structural Information

Molecular Formula
C27H44O4
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(=O)O)C(=C1O)C)C
InChI
InChI=1S/C27H44O4/c1-18(12-8-14-24(28)29)10-7-11-19(2)13-9-16-27(6)17-15-23-22(5)25(30)20(3)21(4)26(23)31-27/h18-19,30H,7-17H2,1-6H3,(H,28,29)/t18-,19+,27+/m0/s1
InChIKey
OIVWJWRMDQBTTG-DSNGTPCMSA-N
Compound name
(5S,9R)-12-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-5,9-dimethyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 213.0
[M+Na]+ 455.31319 215.8
[M-H]- 431.31669 213.6
[M+NH4]+ 450.35779 223.7
[M+K]+ 471.28713 212.7
[M+H-H2O]+ 415.32123 206.5
[M+HCOO]- 477.32217 222.1
[M+CH3COO]- 491.33782 234.1
[M+Na-2H]- 453.29864 207.4
[M]+ 432.32342 217.6
[M]- 432.32452 217.6
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.