CID 24798714

Cis-3,4-didehydroadipoyl-coa semialdehyde

Structural Information

Molecular Formula
C27H42N7O18P3S
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\CC=O)O
InChI
InChI=1S/C27H42N7O18P3S/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/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(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
HTYJHFRYROLBDM-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-oxohex-3-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

877.152 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.15928 260.9
[M+Na]+ 900.14122 264.8
[M-H]- 876.14472 260.0
[M+NH4]+ 895.18582 261.4
[M+K]+ 916.11516 258.9
[M+H-H2O]+ 860.14926 244.7
[M+HCOO]- 922.15020 262.5
[M+CH3COO]- 936.16585 265.7
[M+Na-2H]- 898.12667 263.3
[M]+ 877.15145 261.6
[M]- 877.15255 261.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.