CID 171116473

3b,7b,24r-trihydroxycholest-5-en-(25r)26-oyl-coa

Structural Information

Molecular Formula
C48H78N7O20P3S
SMILES
C[C@H](CC[C@H]([C@@H](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]5[C@H](C=C7[C@@]6(CC[C@@H](C7)O)C)O)C
InChI
InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h20,23-26,28-34,36,38-40,44,56-58,60-61H,7-19,21-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,28+,29-,30+,31+,32-,33+,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey
UQZHNACLWRPGLP-SZPQPUAQSA-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] (2R,3R,6R)-6-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1197.4235 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.4308 323.0
[M+Na]+ 1220.4127 327.5
[M-H]- 1196.4162 325.7
[M+NH4]+ 1215.4573 324.6
[M+K]+ 1236.3867 323.2
[M+H-H2O]+ 1180.4208 305.9
[M+HCOO]- 1242.4217 324.2
[M+CH3COO]- 1256.4374 325.7
[M+Na-2H]- 1218.3982 330.8
[M]+ 1197.4230 328.9
[M]- 1197.4240 328.9
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.