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]+ 349.23735 186.0
[M+Na]+ 371.21929 191.9
[M-H]- 347.22279 188.0
[M+NH4]+ 366.26389 200.4
[M+K]+ 387.19323 189.4
[M+H-H2O]+ 331.22733 180.4
[M+HCOO]- 393.22827 198.4
[M+CH3COO]- 407.24392 215.5
[M+Na-2H]- 369.20474 184.8
[M]+ 348.22952 189.3
[M]- 348.23062 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