Spectrum EMBL-MCF_spec117323 for 3-METHYLCROTONYL-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
849.15707505
439869
InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1
BXIPALATIYNHJN-TVCSPYKZSA-N
C26H42N7O17P3S
849.1570737740001
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)C=C(C)C

Mass Spectral Metadata

NameValue
IROA_PLATE_pos_2_F.mzML
393: 3-METHYLCROTONYL-COA
16.64995
spec117323
5634
35.0 eV
Luna Amino (150x 2 mm; 3uM)
HILIC_BA2
7.5 mM Ammonium acetate+0.1% NH4OH (A), ACN (B)
35.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
positive
2.3083185388274634
0.5142583066859597
850.162022748237
3.5534706118331156 ppm
-0.0030210257631324566 Da