CID 11966191

6-oxocyclohex-1-ene-1-carbonyl-coa

Structural Information

Molecular Formula
C28H42N7O18P3S
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)C4=CCCCC4=O)O
InChI
InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
InChIKey
QFOMSXVUILWRSA-TYHXJLICSA-N
Compound name
S-[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]ethyl] 6-oxocyclohexene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

13
Patents

889.152 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.15928 263.3
[M+Na]+ 912.14122 267.9
[M-H]- 888.14472 263.0
[M+NH4]+ 907.18582 264.3
[M+K]+ 928.11516 262.1
[M+H-H2O]+ 872.14926 246.5
[M+HCOO]- 934.15020 265.3
[M+CH3COO]- 948.16585 268.4
[M+Na-2H]- 910.12667 267.0
[M]+ 889.15145 266.3
[M]- 889.15255 266.3
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