CID 53481529

7'-carboxy-alpha-chromanol

Structural Information

Molecular Formula
C21H32O4
SMILES
CC1=C(C2=C(CC[C@@](O2)(C)CCCC(C)CCC(=O)O)C(=C1O)C)C
InChI
InChI=1S/C21H32O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h13,24H,6-12H2,1-5H3,(H,22,23)/t13?,21-/m1/s1
InChIKey
RXYXCDMLSTZSRY-QUXALOBESA-N
Compound name
7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

348.23007 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.237346 186.0
[M+Na]+ 371.219288 191.9
[M-H]- 347.222794 188.0
[M+NH4]+ 366.263893 200.4
[M+K]+ 387.193228 189.4
[M+H-H2O]+ 331.227330 180.4
[M+HCOO]- 393.228271 198.4
[M+CH3COO]- 407.243921 215.5
[M+Na-2H]- 369.204736 184.8
[M]+ 348.22952142 189.3
[M]- 348.23061858 189.3
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