Spectrum VF-NPL-QEHF003325 for EMETINE

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
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
C29H40N2O4
480.29880776
O(C=1C=C2C(=CC1OC)C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC)C
AUVVAXYIELKVAI-CKBKHPSWSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_66_p9_C09_POS_QEHF_182.raw
21
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.925867456794544
0.49523127678050954
481.30609130859386
[M+H]+
1.4262263007279574 ppm
-6.864514061248883E-4 Da