CID 138319247

(4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbonyl-coa

Structural Information

Molecular Formula
C28H44N7O19P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4C[C@H]([C@@H](C=C4)O)O)O
InChI
InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1
InChIKey
MWLPXLFXDOZBTP-FBXVULCTSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4R,5R)-4,5-dihydroxycyclohex-2-ene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

907.16254 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.169816 269.1
[M+Na]+ 930.151758 273.4
[M-H]- 906.155264 268.9
[M+NH4]+ 925.196363 270.0
[M+K]+ 946.125698 268.5
[M+H-H2O]+ 890.159800 252.7
[M+HCOO]- 952.160741 270.9
[M+CH3COO]- 966.176391 273.8
[M+Na-2H]- 928.137206 273.5
[M]+ 907.16199142 270.6
[M]- 907.16308858 270.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.