CID 3084594

34562-29-3

Structural Information

Molecular Formula
C45H80O3
SMILES
CCCCCCCCCCCCCCCCC1(CCC2=C(O1)C(=C(C(=C2C)OC(=O)CCCCCCCCCCCCCCC)C)C)C
InChI
InChI=1S/C45H80O3/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-45(6)37-35-41-40(5)43(38(3)39(4)44(41)48-45)47-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h7-37H2,1-6H3
InChIKey
HNWBPMDFXRYUGL-UHFFFAOYSA-N
Compound name
(2-hexadecyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl) hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.6107 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.61798 287.5
[M+Na]+ 691.59992 283.9
[M-H]- 667.60342 286.6
[M+NH4]+ 686.64452 289.7
[M+K]+ 707.57386 276.5
[M+H-H2O]+ 651.60796 276.5
[M+HCOO]- 713.60890 295.0
[M+CH3COO]- 727.62455 285.1
[M+Na-2H]- 689.58537 275.4
[M]+ 668.61015 301.2
[M]- 668.61125 301.2
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.