Spectrum CCMSLIB00000478636 for acetoacetyl CoA

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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/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)
C25H40N7O18P3S
851.1363383300001
O=C(SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)(O)O)CC(=O)C
OJFDKHTZOUZBOS-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Crude
qTof
851.136
1
f.negarg/Vinayak/CoASynthesis/Substrate2_RB2_01_4546.mzXML;
GNPS-LIBRARY
negarg, Neha Garg, Bradley S Moore
positive
2.2581127039136253
0.5429613332840926
852.147
[M+H]+
3.1586921035809006 ppm
0.002691669999990154 Da