CID 90658408

3-oxochol-4,22-dien-24-oyl-coa

Structural Information

Molecular Formula
C45H68N7O18P3S
SMILES
C[C@H](/C=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
InChI
InChI=1S/C45H68N7O18P3S/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/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKey
KECDKXTVBMMQTC-FZQSAGNESA-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] (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1119.3555 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1120.3628 306.1
[M+Na]+ 1142.3447 311.6
[M-H]- 1118.3482 307.5
[M+NH4]+ 1137.3893 307.7
[M+K]+ 1158.3187 306.6
[M+H-H2O]+ 1102.3528 289.4
[M+HCOO]- 1164.3537 307.8
[M+CH3COO]- 1178.3694 309.8
[M+Na-2H]- 1140.3302 310.4
[M]+ 1119.3550 311.9
[M]- 1119.3560 311.9
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.