Spectrum VF-NPL-QTOF007477 for Dihydrocelastryl Diacetate

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
SAOOBRUHTPONGX-UANCAJPASA-N
C33H44O6
536.313789128
O=C(OC=1C=C2C(=C(C1OC(=O)C)C)CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C
InChI=1S/C33H44O6/c1-19-22-9-10-25-31(6,23(22)17-24(38-20(2)34)27(19)39-21(3)35)14-16-33(8)26-18-30(5,28(36)37)12-11-29(26,4)13-15-32(25,33)7/h10,17,26H,9,11-16,18H2,1-8H3,(H,36,37)/t26?,29-,30-,31+,32-,33+/m1/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C1_339
6.3083 minutes
0.16921686468252628
0.24412833151225946
559.3022
[M+Na]+
2.4300422921700244 ppm
-0.0013591280001037376 Da