CID 71581067

Ximenoyl-coa

Structural Information

Molecular Formula
C47H84N7O17P3S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=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
InChI
InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b12-11-/t36-,40-,41-,42+,46-/m1/s1
InChIKey
JVXVVYLDZADSQX-UNLUTKPOSA-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] (Z)-hexacos-17-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1143.4857 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.4930 326.4
[M+Na]+ 1166.4749 331.0
[M-H]- 1142.4784 325.5
[M+NH4]+ 1161.5195 326.7
[M+K]+ 1182.4489 321.9
[M+H-H2O]+ 1126.4830 308.3
[M+HCOO]- 1188.4839 326.4
[M+CH3COO]- 1202.4996 328.0
[M+Na-2H]- 1164.4604 330.6
[M]+ 1143.4852 328.1
[M]- 1143.4862 328.1
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.