CID 72551509

(2e,10z,13z,16z,19z,22z,25z)-octacosaheptaenoyl-coa(4-)

Structural Information

Molecular Formula
C49H76N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC/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/C49H76N7O17P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(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-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1
InChIKey
HPQINHSADAKRGK-DSARFXJESA-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,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-2,10,13,16,19,22,25-heptaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1159.4231 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1160.4304 319.7
[M+Na]+ 1182.4123 323.7
[M-H]- 1158.4158 319.4
[M+NH4]+ 1177.4569 319.9
[M+K]+ 1198.3863 314.5
[M+H-H2O]+ 1142.4204 301.3
[M+HCOO]- 1204.4213 319.8
[M+CH3COO]- 1218.4370 321.6
[M+Na-2H]- 1180.3978 323.9
[M]+ 1159.4226 321.1
[M]- 1159.4236 321.1
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.