Spectrum VF-NPL-QEHF023204 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
45HCD
MX_UC_614_p8_F08_POS_QEHF_412.raw
11
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.2666026411383715
0.7557599457572647
551.2516479492188
[M+Na]+
0.9873943837830023 ppm
-5.443027812361834E-4 Da