CID 72193828

(23z,26z,29z,32z)-octatriacontatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C59H102N7O17P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC(=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/C59H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1
InChIKey
MPHRLJCMLNJAFD-WMVBGHTASA-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] (23Z,26Z,29Z,32Z)-octatriaconta-23,26,29,32-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1305.6266 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1306.6339 357.4
[M+Na]+ 1328.6158 361.8
[M-H]- 1304.6193 356.9
[M+NH4]+ 1323.6604 357.4
[M+K]+ 1344.5898 351.1
[M+H-H2O]+ 1288.6239 338.3
[M+HCOO]- 1350.6248 356.4
[M+CH3COO]- 1364.6405 357.3
[M+Na-2H]- 1326.6013 362.6
[M]+ 1305.6261 358.7
[M]- 1305.6271 358.7
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.