CID 90658181

4-methyl-3-oxoadipyl-coa

Structural Information

Molecular Formula
C28H44N7O20P3S
SMILES
CC(CC(=O)O)C(=O)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
InChI
InChI=1S/C28H44N7O20P3S/c1-14(8-18(38)39)15(36)9-19(40)59-7-6-30-17(37)4-5-31-26(43)23(42)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-22(54-56(44,45)46)21(41)27(53-16)35-13-34-20-24(29)32-12-33-25(20)35/h12-14,16,21-23,27,41-42H,4-11H2,1-3H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t14?,16-,21-,22-,23+,27-/m1/s1
InChIKey
OWLTYHQJECVUBE-RXHYMOQPSA-N
Compound name
6-[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-methyl-4,6-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

923.1575 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.16478 266.9
[M+Na]+ 946.14672 275.6
[M+NH4]+ 941.19132 272.2
[M+K]+ 962.12066 270.3
[M-H]- 922.15022 266.7
[M+Na-2H]- 944.13217 274.9
[M]+ 923.15695 270.7
[M]- 923.15805 270.7
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.