CID 46926112

3-oxo-5,6-dehydrosuberyl-coa

Structural Information

Molecular Formula
C29H44N7O20P3S
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)C/C=C\CC(=O)O)O
InChI
InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/b4-3-/t17-,22-,23-,24+,28-/m1/s1
InChIKey
IFFFDKYRRUVOFP-KIOIQADTSA-N
Compound name
(Z)-8-[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]-6,8-dioxooct-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

3
Patents

935.1575 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.16478 266.0
[M+Na]+ 958.14672 268.5
[M-H]- 934.15022 266.7
[M+NH4]+ 953.19132 266.5
[M+K]+ 974.12066 262.8
[M+H-H2O]+ 918.15476 249.3
[M+HCOO]- 980.15570 267.4
[M+CH3COO]- 994.17135 270.5
[M+Na-2H]- 956.13217 271.3
[M]+ 935.15695 267.7
[M]- 935.15805 267.7
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

patents stripe