Spectrum MoNA016930 for VITAMIN K1

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
C31H46O2
MBWXNTAXLNYFJB-NKFFZRIASA-N
450.349780712
O=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
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

Mass Spectral Metadata

NameValue
C31H46O2
-1
5.39395
-1
LC-ESI-QTOF
XEVO-G2S
6V (MS1); Ramp 15V-30V (MSE)
MSMS-USMARCStd-Pos-V1.msp
positive
2.3504658588092218
0.6844713503123331
473.3399
[M+Na]+
0.7379221569855832 ppm
3.492879999953402E-4 Da