CID 440685

Chenodeoxyglycocholoate

Structural Information

Molecular Formula
C45H74N7O19P3S
SMILES
CC(CCC(=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/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24?,25-,26+,27?,28?,29?,30+,31+,34?,36+,37+,38?,42+,44-,45+/m0/s1
InChIKey
IIWDDMINEZBCTG-ILLDALFMSA-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] 4-[(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]pentanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

31
Patents

1141.3973 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1142.4046 315.6
[M+Na]+ 1164.3865 320.3
[M-H]- 1140.3900 316.5
[M+NH4]+ 1159.4311 316.8
[M+K]+ 1180.3605 316.6
[M+H-H2O]+ 1124.3946 299.2
[M+HCOO]- 1186.3955 316.6
[M+CH3COO]- 1200.4112 318.4
[M+Na-2H]- 1162.3720 320.7
[M]+ 1141.3968 318.5
[M]- 1141.3978 318.5
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