Spectrum VF-NPL-QTOF006853 for Berbamine

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
DFOCUWZXJBAUSQ-URLMMPGGSA-N
C37H40N2O6
608.288637
OC1=CC=C2C=C1OC3=CC=C(C=C3)CC4C5=CC(OC=6C(OC)=C(OC)C=C7C6C(N(C)CC7)C2)=C(OC)C=C5CCN4C
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1

Mass Spectral Metadata

NameValue
[M+H]+
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
20 V
NP_C2_649
8.0703 minutes
0.6447002646476399
0.3100352915556508
609.2938
4.606972859335825 ppm
-0.0028069999999615902 Da