CID 171119013

3beta,7beta,dihydroxycholest-5-en-24-oyl coa

Structural Information

Molecular Formula
C45H72N7O19P3S
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]5[C@H](C=C7[C@@]6(CC[C@@H](C7)O)C)O)C
InChI
InChI=1S/C45H72N7O19P3S/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/h19,22-24,26-31,34,36-38,42,53-54,57-58H,6-18,20-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,26+,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey
XRRIYAPQOCXHCP-NRNJIOKESA-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,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]pentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1139.3817 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1140.3890 314.5
[M+Na]+ 1162.3709 319.8
[M-H]- 1138.3744 315.8
[M+NH4]+ 1157.4155 316.0
[M+K]+ 1178.3449 315.6
[M+H-H2O]+ 1122.3790 298.1
[M+HCOO]- 1184.3799 315.9
[M+CH3COO]- 1198.3956 317.7
[M+Na-2H]- 1160.3564 319.5
[M]+ 1139.3812 318.8
[M]- 1139.3822 318.8
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.