CID 71587695

Ascorbyl tocopheryl maleate

Structural Information

Molecular Formula
C39H58O10
SMILES
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)/C=C\C(=O)OC3=C([C@H](OC3=O)[C@H](CO)O)O)C
InChI
InChI=1S/C39H58O10/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-39(8)21-19-29-28(7)34(26(5)27(6)35(29)49-39)46-31(42)17-18-32(43)47-37-33(44)36(30(41)22-40)48-38(37)45/h17-18,23-25,30,36,40-41,44H,9-16,19-22H2,1-8H3/b18-17-/t24-,25-,30+,36-,39-/m1/s1
InChIKey
XDDAGVUFLQKVEA-SJTHZTAVSA-N
Compound name
4-O-[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] 1-O-[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

296
Patents

686.403 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.410276 270.3
[M+Na]+ 709.392218 268.5
[M-H]- 685.395724 272.4
[M+NH4]+ 704.436823 269.5
[M+K]+ 725.366158 269.2
[M+H-H2O]+ 669.400260 264.5
[M+HCOO]- 731.401201 272.1
[M+CH3COO]- 745.416851 279.3
[M+Na-2H]- 707.377666 256.2
[M]+ 686.40245142 280.3
[M]- 686.40354858 280.3
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

patents stripe