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 263.0
[M+Na]+ 946.14672 265.5
[M-H]- 922.15022 264.4
[M+NH4]+ 941.19132 263.8
[M+K]+ 962.12066 259.7
[M+H-H2O]+ 906.15476 246.3
[M+HCOO]- 968.15570 264.8
[M+CH3COO]- 982.17135 267.8
[M+Na-2H]- 944.13217 269.5
[M]+ 923.15695 266.6
[M]- 923.15805 266.6
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.