CID 440420

3alpha,7alpha-dihydroxy-5beta-cholestanoyl-coa

Structural Information

Molecular Formula
C48H80N7O19P3S
SMILES
CC(CCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(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)C4CCC5[C@@]4(CCC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
InChI
InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
InChIKey
SBYLHTNKEWSLBA-CPRJDYHCSA-N
Compound name
S-[2-[3-[[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-[(3R,5S,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

132
Patents

1183.4442 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1184.4515 323.1
[M+Na]+ 1206.4334 327.7
[M-H]- 1182.4369 324.8
[M+NH4]+ 1201.4780 324.4
[M+K]+ 1222.4074 323.4
[M+H-H2O]+ 1166.4415 306.2
[M+HCOO]- 1228.4424 324.1
[M+CH3COO]- 1242.4581 325.7
[M+Na-2H]- 1204.4189 329.7
[M]+ 1183.4437 327.6
[M]- 1183.4447 327.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe