CID 5280540

3-hydroxy-vitamin k

Structural Information

Molecular Formula
C31H48O3
SMILES
CC1C(=O)C2=CC=CC=C2C(=O)C1(C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
InChI
InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1
InChIKey
OOJSROHRRKVBFW-MNBFGQJISA-N
Compound name
3-hydroxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]-2H-naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

468.36035 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 223.1
[M+Na]+ 491.34957 224.1
[M-H]- 467.35307 223.3
[M+NH4]+ 486.39417 233.8
[M+K]+ 507.32351 218.5
[M+H-H2O]+ 451.35761 216.1
[M+HCOO]- 513.35855 232.5
[M+CH3COO]- 527.37420 243.1
[M+Na-2H]- 489.33502 214.5
[M]+ 468.35980 226.2
[M]- 468.36090 226.2
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.