CID 53481534

9'-carboxy-alpha-chromanol

Structural Information

Molecular Formula
C24H38O4
SMILES
CC1=C(C2=C(CC[C@](O2)(C)CCC[C@@H](C)CCCC(C)C(=O)O)C(=C1O)C)C
InChI
InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/t15-,16?,24-/m0/s1
InChIKey
CUGVBZDXUTZXJO-GCIQOJCMSA-N
Compound name
(6S)-9-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnonanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

390.277 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 199.3
[M+Na]+ 413.26622 203.5
[M-H]- 389.26972 200.6
[M+NH4]+ 408.31082 211.8
[M+K]+ 429.24016 201.0
[M+H-H2O]+ 373.27426 193.4
[M+HCOO]- 435.27520 209.6
[M+CH3COO]- 449.29085 225.4
[M+Na-2H]- 411.25167 195.3
[M]+ 390.27645 202.9
[M]- 390.27755 202.9
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

No patent data available for this compound.