CID 57376220

Nonadecanoyl-coa(4-)

Structural Information

Molecular Formula
C40H72N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCC(=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/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t29-,33-,34-,35+,39-/m1/s1
InChIKey
YUJZGRUJMWKAJF-ZOUGCNRJSA-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] nonadecanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

1047.3918 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.3991 306.0
[M+Na]+ 1070.3810 310.8
[M-H]- 1046.3845 305.1
[M+NH4]+ 1065.4256 306.5
[M+K]+ 1086.3550 302.7
[M+H-H2O]+ 1030.3891 288.7
[M+HCOO]- 1092.3900 306.7
[M+CH3COO]- 1106.4057 308.8
[M+Na-2H]- 1068.3665 309.7
[M]+ 1047.3913 307.9
[M]- 1047.3923 307.9
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

patents stripe