CID 72193784

(2e,17z,20z,23z,26z)-dotriacontapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C53H88N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC/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/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4-7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1
InChIKey
JUNGIIYCLWKIRQ-DDUAQYCJSA-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,17Z,20Z,23Z,26Z)-dotriaconta-2,17,20,23,26-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1219.517 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1220.5243 337.5
[M+Na]+ 1242.5062 345.1
[M+NH4]+ 1237.5508 341.6
[M+K]+ 1258.4802 335.6
[M-H]- 1218.5097 337.0
[M+Na-2H]- 1240.4917 341.2
[M]+ 1219.5165 340.9
[M]- 1219.5175 340.9
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.