Spectrum VF-NPL-LTQ000859 for isochromophilone VI

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
InChI=1S/C23H28ClNO5/c1-6-14(2)11-15(3)7-8-17-12-18-19(13-25(17)9-10-26)21(28)23(5,30-16(4)27)22(29)20(18)24/h7-8,11-14,26H,6,9-10H2,1-5H3/b8-7+,15-11+/t14-,23+/m0/s1
C23H28ClNO5
433.165600676
O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCO)C)C
ZQLIAKJHIRHCFA-XIIQHIPDSA-N

Mass Spectral Metadata

NameValue
35
MX_C1_346_p25_E02_03_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
1.8137593024023713
0.7563963793488336
456.2225014822824
M+H
48329.336529094166 ppm
22.048930806282385 Da