Spectrum VF-NPL-LTQ001362 for [(7R,8R,10R,13S)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate

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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
InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19?,20?,23-,24?,26-,27-,28-/m1/s1
C28H34O5
450.24062418799997
O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C(=CC(=O)C4C5=COC=C5)C13C)C)C
KWAMDQVQFVBEAU-BOLFIALASA-N

Mass Spectral Metadata

NameValue
35
MX_C1_535_p2_B03_POS_iTree_04.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.0467493166208954
0.6527676900894478
489.33431537334735
M+H
77831.6990834561 ppm
38.08572118534738 Da