CID 72551513

(2e,12z,15z,18z,21z,24z,27z)-triacontaheptaenoyl-coa(4-)

Structural Information

Molecular Formula
C51H80N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC/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/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1
InChIKey
NCGGYQPDQZXXHV-HFIYAFHYSA-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,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-2,12,15,18,21,24,27-heptaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1187.4545 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1188.4618 326.1
[M+Na]+ 1210.4437 330.0
[M-H]- 1186.4472 325.7
[M+NH4]+ 1205.4883 326.2
[M+K]+ 1226.4177 320.6
[M+H-H2O]+ 1170.4518 307.5
[M+HCOO]- 1232.4527 325.9
[M+CH3COO]- 1246.4684 327.6
[M+Na-2H]- 1208.4292 330.4
[M]+ 1187.4540 327.4
[M]- 1187.4550 327.4
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.