Spectrum VF-NPL-LTQ005604 for chaetoglobosins

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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
C32H36N2O5
528.262422252
O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C)C6(OC6C2C=CCC(C=C(C)C1O)C)C
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
OUMWCYMRLMEZJH-RRFIZBDMSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_614_p08_F08_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.7575068495362769
0.3642837917551363
551.2792488260473
M-H
43578.82620324784 ppm
24.024102574047333 Da