Spectrum PM006003 for Amaroswerin

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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
602.16
InChI=1S/C29H30O14/c1-2-17-27(40-12-18-25(36)39-7-6-29(17,18)38)43-28-24(23(35)22(34)20(11-30)41-28)42-26(37)21-16(9-15(32)10-19(21)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,17,20,22-24,27-28,30-35,38H,1,6-7,11H2/t17-,20+,22+,23-,24+,27-,28-,29+/m0/s1
UZYZCCWBBBCDAD-WCYQFIIKSA-N
C29H30O14
602.16355564
O=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C4=C(O)C=C(O)C=C4C5=CC=CC(O)=C5)C2C=C

Mass Spectral Metadata

NameValue
PM006003
Suryawanshi S, Asthana RK, & Gupta RC
Copyright(C) 2012 Plant Science Center, RIKEN
QqQ
API 4000
ESI
positive
Swertia chirata
[M+NH4]+
MS2
0.0
NaN
620
[M+NH4]+
326.0252258065345 ppm
-0.20213564000005135 Da