Spectrum VF-NPL-LTQ006428 for HAEMATOPORPHYRIN

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
C34H38N4O6
598.279134936
O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)C(O)C)=C(C3C)C(O)C)C1C
InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12+,25-11-,26-13?,27-14-,28-14-,29-12-,30-13-
KFKRXESVMDBTNQ-IKWRCCIKSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_726_p8_F10_POS_iTree_14.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
2.6298952225552075
0.7979445978294222
599.5720418294271
M-H
3836.3745020678575 ppm
2.300182893427177 Da