CID 5284607

Vitamin k1

Structural Information

Molecular Formula
C31H46O2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey
MBWXNTAXLNYFJB-NKFFZRIASA-N
Compound name
2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

14584
References

92686
Patents

450.3498 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.35708 220.8
[M+Na]+ 473.33902 222.3
[M-H]- 449.34252 222.6
[M+NH4]+ 468.38362 231.0
[M+K]+ 489.31296 216.2
[M+H-H2O]+ 433.34706 212.4
[M+HCOO]- 495.34800 233.0
[M+CH3COO]- 509.36365 243.6
[M+Na-2H]- 471.32447 211.9
[M]+ 450.34925 225.4
[M]- 450.35035 225.4
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.