CID 171119008

3beta,5alpha,6beta,24r-tetrahydroxycholestan-(25r)26-oyl coa

Structural Information

Molecular Formula
C48H80N7O21P3S
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]5C[C@H]([C@@]7([C@@]6(CC[C@@H](C7)O)C)O)O)C
InChI
InChI=1S/C48H80N7O21P3S/c1-25(29-8-9-30-28-19-34(58)48(64)20-27(56)11-15-47(48,6)31(28)12-14-46(29,30)5)7-10-32(57)26(2)44(63)80-18-17-50-35(59)13-16-51-42(62)39(61)45(3,4)22-73-79(70,71)76-78(68,69)72-21-33-38(75-77(65,66)67)37(60)43(74-33)55-24-54-36-40(49)52-23-53-41(36)55/h23-34,37-39,43,56-58,60-61,64H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,43-,46-,47-,48+/m1/s1
InChIKey
PJJHUKDTGITXML-MFOUGJSISA-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)-3-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1215.4341 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1216.4414 323.0
[M+Na]+ 1238.4233 326.8
[M-H]- 1214.4268 325.5
[M+NH4]+ 1233.4679 324.1
[M+K]+ 1254.3973 322.2
[M+H-H2O]+ 1198.4314 306.0
[M+HCOO]- 1260.4323 323.8
[M+CH3COO]- 1274.4480 325.3
[M+Na-2H]- 1236.4088 331.4
[M]+ 1215.4336 325.7
[M]- 1215.4346 325.7
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.