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 263.8
[M+Na]+ 903.15212 267.1
[M-H]- 879.15562 263.3
[M+NH4]+ 898.19672 264.4
[M+K]+ 919.12606 262.7
[M+H-H2O]+ 863.16016 247.3
[M+HCOO]- 925.16110 265.4
[M+CH3COO]- 939.17675 268.4
[M+Na-2H]- 901.13757 269.4
[M]+ 880.16235 266.9
[M]- 880.16345 266.9
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

patents stripe