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

273
Patents

686.403 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.41028 270.3
[M+Na]+ 709.39222 268.5
[M-H]- 685.39572 272.4
[M+NH4]+ 704.43682 269.5
[M+K]+ 725.36616 269.2
[M+H-H2O]+ 669.40026 264.5
[M+HCOO]- 731.40120 272.1
[M+CH3COO]- 745.41685 279.3
[M+Na-2H]- 707.37767 256.2
[M]+ 686.40245 280.3
[M]- 686.40355 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