CID 90658089

3-oxo-24-(isopropanoyl)-cholest-4,24-dien-26-oyl-coa

Structural Information

Molecular Formula
C51H78N7O20P3S
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(C)C(=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/C51H78N7O20P3S/c1-27(34-12-13-35-33-11-9-30-22-31(59)14-17-50(30,6)36(33)15-18-51(34,35)7)8-10-32(28(2)47(64)65)29(3)48(66)82-21-20-53-38(60)16-19-54-45(63)42(62)49(4,5)24-75-81(72,73)78-80(70,71)74-23-37-41(77-79(67,68)69)40(61)46(76-37)58-26-57-39-43(52)55-25-56-44(39)58/h22,25-28,33-37,40-42,46,61-62H,8-21,23-24H2,1-7H3,(H,53,60)(H,54,63)(H,64,65)(H,70,71)(H,72,73)(H2,52,55,56)(H2,67,68,69)/b32-29-/t27-,28?,33+,34-,35+,36+,37-,40-,41-,42+,46-,50+,51-/m1/s1
InChIKey
FRZCQWAOKDDBQN-PPHSXUQISA-N
Compound name
(3Z,6R)-3-[1-[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]ethylsulfanyl]-1-oxopropan-2-ylidene]-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-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1233.4235 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1234.4308 320.0
[M+Na]+ 1256.4127 323.8
[M-H]- 1232.4162 324.3
[M+NH4]+ 1251.4573 321.9
[M+K]+ 1272.3867 318.2
[M+H-H2O]+ 1216.4208 302.0
[M+HCOO]- 1278.4217 321.5
[M+CH3COO]- 1292.4374 323.1
[M+Na-2H]- 1254.3982 329.8
[M]+ 1233.4230 329.5
[M]- 1233.4240 329.5
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.