Spectrum PM013012 for Germanitrine

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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
717.41
C39H59NO11
717.408811708
O=C(OC1CCC2(C)C3CC(OC(=O)C)C4C5(O)C(OC(=O)C(C)CC)C(O)C6C(CN7CC(C)CCC7C6(O)C)C5CC42OC13O)C(=CC)C
InChI=1S/C39H59NO11/c1-9-20(4)33(43)49-28-13-14-35(7)26-15-25(48-22(6)41)31-37(35,51-39(26,28)47)16-24-23-18-40-17-19(3)11-12-27(40)36(8,45)29(23)30(42)32(38(24,31)46)50-34(44)21(5)10-2/h9,19,21,23-32,42,45-47H,10-18H2,1-8H3/b20-9-/t19-,21?,23-,24?,25+,26?,27?,28-,29?,30+,31-,32-,35-,36+,37+,38-,39-/m0/s1
JDCJBUJXKILORV-ZPPMVSHYSA-N

Mass Spectral Metadata

NameValue
PM013012
Li HL, et al.
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3OH/HCOOH/HCOONH4
QIT
XCT
0.6V
ESI
positive
Veratrum nigrum L.
[M+H]+
MS2
1.6094379124341005
1.0000000000000002
718.6
[M+H]+
254.96561647647133 ppm
0.1832182919999923 Da