Spectrum PM008429 for (all-E)-beta-Cryptoxanthin

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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
552.43
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1
DMASLKHVQRHNES-FKKUPVFPSA-N
C40H56O
552.433116412
OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C)C)C)C(C)(C)C1)C

Mass Spectral Metadata

NameValue
PM008429
de Rosso VV & Mercadante AZ
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH
QIT
Esquire 4000
20->10V
ESI
positive
Dovyalis spp.
[M+H]+
MS2
1.0986122886681096
0.9999999999999998
553
[M+H]+
797.6246148282173 ppm
-0.4410864120000042 Da