Spectrum KO004028 for Specitinomycin

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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
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
UNFWWIHTNXNPBV-WXKVUWSESA-N
C14H24N2O7
332.158351108
O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C

Mass Spectral Metadata

NameValue
KO004028
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID S044
332.15835
API3000, Applied Biosystems
LC-ESI-QQ
MS2
20 V
positive
0.8978520887217378
0.27242006362112176
333
[M+H]+
499.46278678671746 ppm
-0.1663211079999769 Da