CID 90658306

3beta-hydroxychol-5-en-24-oyl-coa(4-)

Structural Information

Molecular Formula
C45H72N7O18P3S
SMILES
C[C@H](CCC(=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@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C
InChI
InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey
DKELDRAQTZYGEK-IOUXELQFSA-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] (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1123.3867 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1124.3940 310.9
[M+Na]+ 1146.3759 316.5
[M-H]- 1122.3794 311.9
[M+NH4]+ 1141.4205 312.5
[M+K]+ 1162.3499 312.0
[M+H-H2O]+ 1106.3840 294.1
[M+HCOO]- 1168.3849 312.4
[M+CH3COO]- 1182.4006 314.3
[M+Na-2H]- 1144.3614 315.3
[M]+ 1123.3862 316.4
[M]- 1123.3872 316.4
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.