CID 72551515

(2e,14z,17z,20z,23z,26z,29z)-dotriacontaheptaenoyl-coa(4-)

Structural Information

Molecular Formula
C53H84N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC/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/C53H84N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1
InChIKey
KAFBLEUUSSNJSY-QLMIOEOTSA-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,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-2,14,17,20,23,26,29-heptaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1215.4857 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1216.4930 332.4
[M+Na]+ 1238.4749 336.4
[M-H]- 1214.4784 332.1
[M+NH4]+ 1233.5195 332.5
[M+K]+ 1254.4489 326.7
[M+H-H2O]+ 1198.4830 313.6
[M+HCOO]- 1260.4839 332.1
[M+CH3COO]- 1274.4996 333.6
[M+Na-2H]- 1236.4604 336.9
[M]+ 1215.4852 333.7
[M]- 1215.4862 333.7
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.