CID 11966171

3-hydroxypropanoyl-coa

Structural Information

Molecular Formula
C24H40N7O18P3S
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)CCO)O
InChI
InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
InChIKey
BERBFZCUSMQABM-IEXPHMLFSA-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] 3-hydroxypropanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

750
Patents

839.13635 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.14363 255.8
[M+Na]+ 862.12557 259.8
[M-H]- 838.12907 254.6
[M+NH4]+ 857.17017 256.4
[M+K]+ 878.09951 254.9
[M+H-H2O]+ 822.13361 239.9
[M+HCOO]- 884.13455 257.6
[M+CH3COO]- 898.15020 260.9
[M+Na-2H]- 860.11102 258.1
[M]+ 839.13580 256.2
[M]- 839.13690 256.2
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

patents stripe