CID 24798706

Cis-6-hydroxyhex-3-enoyl-coa

Structural Information

Molecular Formula
C27H44N7O18P3S
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)C/C=C\CCO)O
InChI
InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/b4-3-/t16-,20-,21-,22+,26-/m1/s1
InChIKey
HZHMFZAKYSAIGU-YINSCCIPSA-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] (Z)-6-hydroxyhex-3-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

879.16766 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 880.17494 263.6
[M+Na]+ 902.15688 267.5
[M-H]- 878.16038 262.5
[M+NH4]+ 897.20148 264.1
[M+K]+ 918.13082 262.1
[M+H-H2O]+ 862.16492 247.4
[M+HCOO]- 924.16586 265.1
[M+CH3COO]- 938.18151 268.2
[M+Na-2H]- 900.14233 266.1
[M]+ 879.16711 263.9
[M]- 879.16821 263.9
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.