Spectrum PM012528 for Suffruticoside C

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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
612.17
InChI=1S/C27H32O16/c1-10(28)13-4-3-12(38-2)7-16(13)42-27-24(36)22(34)20(32)18(43-27)9-40-26-23(35)21(33)17(8-39-26)41-25(37)11-5-14(29)19(31)15(30)6-11/h3-7,17-18,20-24,26-27,29-36H,8-9H2,1-2H3/t17-,18+,20+,21-,22-,23+,24+,26-,27+/m0/s1
RCIAZDQVOCMCHH-OJMZZINESA-N
C27H32O16
612.169034944
O=C(OC1COC(OCC2OC(OC3=CC(OC)=CC=C3C(=O)C)C(O)C(O)C2O)C(O)C1O)C4=CC(O)=C(O)C(O)=C4

Mass Spectral Metadata

NameValue
PM012528
Xu SJ, Yang L, Zeng X, Zhang M, & Wang ZT
Copyright(C) 2012 Plant Science Center, RIKEN
H2O/CH3CN/CH3COOH
Q-TOF
API QSTAR
20->80V
ESI
negative
Paeonia suffruticosa ANDREWS
[M-H]-
MS2
1.791759469228055
1.0
611
[M-H]-
264.74458919801094 ppm
-0.1617589439999847 Da