CID 27990

Vitamin e nicotinate

Structural Information

Molecular Formula
C35H53NO3
SMILES
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C
InChI
InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1
InChIKey
MSCCTZZBYHQMQJ-AZAGJHQNSA-N
Compound name
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

15813
Patents

535.4025 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.40978 242.1
[M+Na]+ 558.39172 252.9
[M+NH4]+ 553.43632 248.2
[M+K]+ 574.36566 242.9
[M-H]- 534.39522 246.3
[M+Na-2H]- 556.37717 244.6
[M]+ 535.40195 245.0
[M]- 535.40305 245.0
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