Spectrum CCMSLIB00000078999 for CLARITHROMYCIN

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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
C38H69NO13
747.4768912679999
O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(OC)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
AGOYDEPGAOXOCK-KCBOHYOISA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
747.477
1
NCP003352_C2_D11_BC5_01_15719.mzXML
MS2
GNPS-NIH-CLINICALCOLLECTION1
negarg, Garg_Neha, Dorrestein
positive
3.055072987167703
0.6724355635231909
770.466
[M+Na]+
0.8582701896394062 ppm
-6.612679999307147E-4 Da