CID 90658123

5-aminolevulinyl-coa

Structural Information

Molecular Formula
C26H43N8O18P3S
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)CCC(=O)CN)O
InChI
InChI=1S/C26H43N8O18P3S/c1-26(2,21(39)24(40)30-6-5-16(36)29-7-8-56-17(37)4-3-14(35)9-27)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-13,15,19-21,25,38-39H,3-11,27H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,19-,20-,21+,25-/m1/s1
InChIKey
USHTXQXRLUTZHZ-ZMHDXICWSA-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] 5-amino-4-oxopentanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

880.1629 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.17018 261.7
[M+Na]+ 903.15212 270.0
[M+NH4]+ 898.19672 266.5
[M+K]+ 919.12606 264.1
[M-H]- 879.15562 260.8
[M+Na-2H]- 901.13757 267.5
[M]+ 880.16235 265.0
[M]- 880.16345 265.0
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

patents stripe