CID 90658715

24-hydroxy-3-oxocholest-4-en-26-oyl-coa

Structural Information

Molecular Formula
C48H76N7O19P3S
SMILES
C[C@H](CCC(C(C)C(=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)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
InChI
InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey
LPAPCIXIEIQRQA-OQRFGCRRSA-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] (6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

1179.413 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.4203 316.5
[M+Na]+ 1202.4022 321.3
[M-H]- 1178.4057 319.2
[M+NH4]+ 1197.4468 318.3
[M+K]+ 1218.3762 316.2
[M+H-H2O]+ 1162.4103 299.2
[M+HCOO]- 1224.4112 318.1
[M+CH3COO]- 1238.4269 319.8
[M+Na-2H]- 1200.3877 323.7
[M]+ 1179.4125 324.3
[M]- 1179.4135 324.3
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