Spectrum CCMSLIB00000076748 for Pheophorbide A

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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
15664-29-6
5323510
C35H36N4O5
592.268570252
O=C(O)CCC1C=2N=C(C=C3NC(=CC=4NC(C=C5N=C6C(C(=O)C(C(=O)OC)C62)=C5C)=C(C4C)CC)C(C=C)=C3C)C1C
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)/b22-12?,23-13+,24-12-,25-14-,26-13-,27-14-,32-30-
OINDWIFDMFYGDX-ZLNAAQIHSA-N

Mass Spectral Metadata

NameValue
1
f.zengyi88516/140319_MaxIMPACT/STANDARD/140319_STD_pheoA_1uM_1x_01_BA1_01_16732.mzXML;
LC-ESI
Commercial
qTof
592.268
MS2
GNPS-LIBRARY
Pieter Dorrestein, jgauglitz, Jimmy Yi Zeng
positive
4.5860609623986495
0.5885026549891893
593.269
[M+H]+
12.709667958400852 ppm
-0.007540252000012515 Da