Spectrum TY000077 for Swertiamarin

Rating: (*)★(*)★(*)★(*)★(*)☆

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
Natural Product; Secoiridoid
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
HEYZWPRKKUGDCR-QBXMEVCASA-N
C16H22O10
374.121296904
O=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C

Mass Spectral Metadata

NameValue
TY000077
2016.01.19 (Created 2008.12.13, modified 2012.10.22)
Ken TANAKA
CC BY-SA
374.1213
Shimadzu LC20A-IT-TOFMS
LC-ESI-ITTOF
MS1
200 C
+4.50 kV
0.1 sec/scan
100-1500
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
494.0
5 mM ammonium acetate
CH3CN
[M+H]+
positive
2.3536166291303124
0.8691185370833825