CID 11416661

Sargachromanol b

Structural Information

Molecular Formula
C22H32O3
SMILES
CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CO)O
InChI
InChI=1S/C22H32O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-14-20(24)13-18(3)21(19)25-22/h8-9,13-14,23-24H,5-7,10-12,15H2,1-4H3/b16-9+,17-8+/t22-/m1/s1
InChIKey
ZQCPSDWUSDOQTE-PSMGVCQDSA-N
Compound name
(2R)-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

344.23514 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.24242 188.3
[M+Na]+ 367.22436 192.5
[M-H]- 343.22786 189.4
[M+NH4]+ 362.26896 202.4
[M+K]+ 383.19830 188.3
[M+H-H2O]+ 327.23240 182.2
[M+HCOO]- 389.23334 200.4
[M+CH3COO]- 403.24899 211.6
[M+Na-2H]- 365.20981 187.5
[M]+ 344.23459 188.6
[M]- 344.23569 188.6
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

patents stripe