CID 94493

Alpha-tocopherol phosphate

Structural Information

Molecular Formula
C29H51O5P
SMILES
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OP(=O)(O)O)C
InChI
InChI=1S/C29H51O5P/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(34-35(30,31)32)23(5)24(6)28(26)33-29/h20-22H,9-19H2,1-8H3,(H2,30,31,32)/t21-,22-,29-/m1/s1
InChIKey
JUIUXBHZFNHITF-IEOSBIPESA-N
Compound name
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

85
References

3420
Patents

510.3474 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.35468 230.3
[M+Na]+ 533.33662 236.8
[M+NH4]+ 528.38122 234.6
[M+K]+ 549.31056 230.7
[M-H]- 509.34012 229.7
[M+Na-2H]- 531.32207 228.4
[M]+ 510.34685 230.9
[M]- 510.34795 230.9
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