CID 11966156

Malonamoyl-coa

Structural Information

Molecular Formula
C24H39N8O18P3S
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)CC(=O)N)O
InChI
InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1
InChIKey
KRWKKOAUSKOTIG-DVVLENMVSA-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-amino-3-oxopropanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

5
Patents

852.1316 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.13888 257.2
[M+Na]+ 875.12082 260.4
[M-H]- 851.12432 256.6
[M+NH4]+ 870.16542 257.8
[M+K]+ 891.09476 256.4
[M+H-H2O]+ 835.12886 240.8
[M+HCOO]- 897.12980 258.9
[M+CH3COO]- 911.14545 262.1
[M+Na-2H]- 873.10627 262.6
[M]+ 852.13105 260.2
[M]- 852.13215 260.2
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