CID 72193768

(2e,8z,11z,14z)-icosatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C41H66N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCC/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/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1
InChIKey
WQDZFNIBNFNRLF-XBLGNFGOSA-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,8Z,11Z,14Z)-icosa-2,8,11,14-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1053.3448 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.3521 300.5
[M+Na]+ 1076.3340 304.7
[M-H]- 1052.3375 299.8
[M+NH4]+ 1071.3786 300.9
[M+K]+ 1092.3080 296.6
[M+H-H2O]+ 1036.3421 282.8
[M+HCOO]- 1098.3430 301.1
[M+CH3COO]- 1112.3587 303.4
[M+Na-2H]- 1074.3195 304.1
[M]+ 1053.3443 302.1
[M]- 1053.3453 302.1
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.