CID 46926156

Malonyl-coa methyl ester(4-)

Structural Information

Molecular Formula
C25H40N7O19P3S
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)OC)O
InChI
InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20+,24-/m1/s1
InChIKey
CHQAJZULNPRMEN-ITIYDSSPSA-N
Compound name
methyl 3-[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]ethylsulfanyl]-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

13
Patents

867.1312 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.13848 255.9
[M+Na]+ 890.12042 259.5
[M-H]- 866.12392 255.8
[M+NH4]+ 885.16502 256.6
[M+K]+ 906.09436 253.7
[M+H-H2O]+ 850.12846 240.0
[M+HCOO]- 912.12940 257.8
[M+CH3COO]- 926.14505 261.1
[M+Na-2H]- 888.10587 259.6
[M]+ 867.13065 257.5
[M]- 867.13175 257.5
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

No patent data available for this compound.