CID 72193826

(2e,15z)-tetracosadienoyl-coa(4-)

Structural Information

Molecular Formula
C45H78N7O17P3S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCC/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/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1
InChIKey
VXYLAQGCUVCPNJ-KXWYWQGCSA-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] (2E,15Z)-tetracosa-2,15-dienethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1113.4387 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.4460 317.8
[M+Na]+ 1136.4279 322.3
[M-H]- 1112.4314 317.0
[M+NH4]+ 1131.4725 318.1
[M+K]+ 1152.4019 313.6
[M+H-H2O]+ 1096.4360 299.9
[M+HCOO]- 1158.4369 318.0
[M+CH3COO]- 1172.4526 319.9
[M+Na-2H]- 1134.4134 321.8
[M]+ 1113.4382 319.5
[M]- 1113.4392 319.5
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.