Spectrum PR100476 for Calciferol

Rating: (*)(*)(*)(*)(*)

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
Steroid
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
MECHNRXZTMCUDQ-RKHKHRCZSA-N
C28H44O
396.33921602799995
OC1CC(=CC=C2CCCC3(C)C2CCC3C(C=CC(C)C(C)C)C)C(=C)CC1

Mass Spectral Metadata

NameValue
PR100476
2016.01.19 (Created 2009.09.10, modified 2011.05.06)
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
CC BY-SA
Acquisition and generation of the data is financially supported in part by CREST/JST.
396.33922
UPLC Q-Tof Premier, Waters
LC-ESI-QTOF
MS2
Ramp 5-60 V
Continuum
600.0 L/Hr
400 C
LOW-ENERGY CID
ESI
120 C
3.0 kV
23.0 V
CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
positive
2.4471632064652726
0.780471287120553
397.347
[M+H]+
0.46817517175981793 ppm
-1.8602799997324837E-4 Da