CID 9543316

2-hydroxy-4-isopropenylcyclohexane-1-carbonyl-coa

Structural Information

Molecular Formula
C31H50N7O18P3S
SMILES
CC(=C)C1CCC(C(C1)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1
InChIKey
MHSFKYBKMYLOCI-IFBDJYIYSA-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] 2-hydroxy-4-prop-1-en-2-ylcyclohexane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

933.2146 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.22188 272.9
[M+Na]+ 956.20382 276.9
[M-H]- 932.20732 273.3
[M+NH4]+ 951.24842 273.9
[M+K]+ 972.17776 271.3
[M+H-H2O]+ 916.21186 256.0
[M+HCOO]- 978.21280 274.7
[M+CH3COO]- 992.22845 277.6
[M+Na-2H]- 954.18927 278.9
[M]+ 933.21405 276.3
[M]- 933.21515 276.3
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

No patent data available for this compound.