CID 72193800

Trans-2-octacosenoyl-coa(4-)

Structural Information

Molecular Formula
C49H88N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC/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
InChI
InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b29-28+/t38-,42-,43-,44+,48-/m1/s1
InChIKey
IAMWJUVDPJPLLO-UPCCKGTFSA-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)-octacos-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1171.517 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1172.5243 332.7
[M+Na]+ 1194.5062 337.4
[M-H]- 1170.5097 331.9
[M+NH4]+ 1189.5508 333.0
[M+K]+ 1210.4802 328.0
[M+H-H2O]+ 1154.5143 314.5
[M+HCOO]- 1216.5152 332.5
[M+CH3COO]- 1230.5309 334.0
[M+Na-2H]- 1192.4917 337.2
[M]+ 1171.5165 334.4
[M]- 1171.5175 334.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.