CID 71581183

(13z,16z,19z,22z,25z)-octacosapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C49H80N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=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/C49H80N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4,7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1
InChIKey
XGEVUTCMPBIGMN-BNZYNTMKSA-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] (13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1163.4545 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.4618 324.1
[M+Na]+ 1186.4437 328.3
[M-H]- 1162.4472 323.5
[M+NH4]+ 1181.4883 324.2
[M+K]+ 1202.4177 319.0
[M+H-H2O]+ 1146.4518 305.7
[M+HCOO]- 1208.4527 324.0
[M+CH3COO]- 1222.4684 325.7
[M+Na-2H]- 1184.4292 328.3
[M]+ 1163.4540 325.5
[M]- 1163.4550 325.5
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.