CID 134159052

5'-carboxy-gamma-chromanol

Structural Information

Molecular Formula
C18H26O4
SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)C(=O)O)O
InChI
InChI=1S/C18H26O4/c1-11(17(20)21)6-5-8-18(4)9-7-14-10-15(19)12(2)13(3)16(14)22-18/h10-11,19H,5-9H2,1-4H3,(H,20,21)/t11-,18+/m0/s1
InChIKey
CNGKBUHOCIWLHJ-BBATYDOGSA-N
Compound name
(2S)-5-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.19038 173.1
[M+Na]+ 329.17232 179.4
[M-H]- 305.17582 175.3
[M+NH4]+ 324.21692 189.0
[M+K]+ 345.14626 177.5
[M+H-H2O]+ 289.18036 167.8
[M+HCOO]- 351.18130 186.6
[M+CH3COO]- 365.19695 205.3
[M+Na-2H]- 327.15777 174.1
[M]+ 306.18255 174.9
[M]- 306.18365 174.9
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

No patent data available for this compound.