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]+ 307.190376 173.1
[M+Na]+ 329.172318 179.4
[M-H]- 305.175824 175.3
[M+NH4]+ 324.216923 189.0
[M+K]+ 345.146258 177.5
[M+H-H2O]+ 289.180360 167.8
[M+HCOO]- 351.181301 186.6
[M+CH3COO]- 365.196951 205.3
[M+Na-2H]- 327.157766 174.1
[M]+ 306.18255142 174.9
[M]- 306.18364858 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.