CID 72551473

(2e,11z,14z,17z,20z,23z)-hexacosahexaenoyl-coa(4-)

Structural Information

Molecular Formula
C47H74N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC/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/C47H74N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b6-5-,9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1
InChIKey
SGFMOELYADHXRG-PUSKVLHNSA-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,11Z,14Z,17Z,20Z,23Z)-hexacosa-2,11,14,17,20,23-hexaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1133.4075 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.4148 315.7
[M+Na]+ 1156.3967 323.4
[M+NH4]+ 1151.4413 320.0
[M+K]+ 1172.3707 315.1
[M-H]- 1132.4002 315.1
[M+Na-2H]- 1154.3822 320.3
[M]+ 1133.4070 319.0
[M]- 1133.4080 319.0
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.