CID 9543029

3-oxopimeloyl-coa

Structural Information

Molecular Formula
C28H44N7O20P3S
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)CCCC(=O)O)O
InChI
InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/t16-,21-,22-,23+,27-/m1/s1
InChIKey
KJXFOFKTZDJLMQ-UYRKPTJQSA-N
Compound name
7-[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]-5,7-dioxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

230
Patents

923.1575 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.16478 264.9
[M+Na]+ 946.14672 267.6
[M-H]- 922.15022 265.6
[M+NH4]+ 941.19132 265.5
[M+K]+ 962.12066 261.9
[M+H-H2O]+ 906.15476 248.4
[M+HCOO]- 968.15570 266.5
[M+CH3COO]- 982.17135 269.5
[M+Na-2H]- 944.13217 270.2
[M]+ 923.15695 266.7
[M]- 923.15805 266.7
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