CID 11966128

L-3-aminobutanoyl-coa

Structural Information

Molecular Formula
C25H43N8O17P3S
SMILES
C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)N
InChI
InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
InChIKey
CCSDHAPTHIKZLY-VKBDFPRVSA-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] (3S)-3-aminobutanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

123
Patents

852.16797 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.17525 260.6
[M+Na]+ 875.15719 264.4
[M-H]- 851.16069 260.0
[M+NH4]+ 870.20179 261.5
[M+K]+ 891.13113 260.1
[M+H-H2O]+ 835.16523 244.1
[M+HCOO]- 897.16617 262.5
[M+CH3COO]- 911.18182 265.6
[M+Na-2H]- 873.14264 266.1
[M]+ 852.16742 264.9
[M]- 852.16852 264.9
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