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
1
Annotation Hits

2
References

3
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 223.4
[M+Na]+ 491.34957 231.2
[M+NH4]+ 486.39417 229.1
[M+K]+ 507.32351 222.0
[M-H]- 467.35307 223.2
[M+Na-2H]- 489.33502 223.4
[M]+ 468.35980 224.3
[M]- 468.36090 224.3
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