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]+ 908.16982 269.1
[M+Na]+ 930.15176 273.4
[M-H]- 906.15526 268.9
[M+NH4]+ 925.19636 270.0
[M+K]+ 946.12570 268.5
[M+H-H2O]+ 890.15980 252.7
[M+HCOO]- 952.16074 270.9
[M+CH3COO]- 966.17639 273.8
[M+Na-2H]- 928.13721 273.5
[M]+ 907.16199 270.6
[M]- 907.16309 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.