Spectrum EMBL-MCF_spec47420 for INOSINE DIPHOSPHATE

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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
428.01343127
6831
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
JPXZQMKKFWMMGK-KQYNXXCUSA-N
C10H14N4O11P2
428.01343052799996
O=P(O)(O)OP(=O)(O)OCC1OC(N2C=NC=3C(O)=NC=NC32)C(O)C1O

Mass Spectral Metadata

NameValue
IROA_PLATE_neg_2_H.mzML
413: INOSINE 5'-DIPHOSPHATE
19.598576
spec47420
8422
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
negative
1.9771491014383005
0.5561056378288963
427.01
9.005578323746903 ppm
0.0038454720000231646 Da