CID 90658268

3-oxocholest-4,24-dien-26-oyl-coa

Structural Information

Molecular Formula
C48H74N7O18P3S
SMILES
C[C@H](CC/C=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
InChI
InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey
GPXOWXUADRQDFI-HFKOAXHOSA-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] (E,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]-2-methylhept-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1161.4023 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1162.4096 313.5
[M+Na]+ 1184.3915 318.9
[M-H]- 1160.3950 315.6
[M+NH4]+ 1179.4361 315.3
[M+K]+ 1200.3655 313.3
[M+H-H2O]+ 1144.3996 296.3
[M+HCOO]- 1206.4005 315.2
[M+CH3COO]- 1220.4162 317.0
[M+Na-2H]- 1182.3770 319.4
[M]+ 1161.4018 321.1
[M]- 1161.4028 321.1
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.