CID 72193822

(3r,13z,16z,19z,22z)-3-hydroxyoctacosatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C49H82N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC[C@H](CC(=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)O
InChI
InChI=1S/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1
InChIKey
DJFYUJGCXYXLHR-USTMILFWSA-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] (3R,13Z,16Z,19Z,22Z)-3-hydroxyoctacosa-13,16,19,22-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1181.465 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1182.4723 326.5
[M+Na]+ 1204.4542 330.0
[M-H]- 1180.4577 326.6
[M+NH4]+ 1199.4988 326.6
[M+K]+ 1220.4282 321.3
[M+H-H2O]+ 1164.4623 307.9
[M+HCOO]- 1226.4632 326.3
[M+CH3COO]- 1240.4789 327.9
[M+Na-2H]- 1202.4397 332.1
[M]+ 1181.4645 328.2
[M]- 1181.4655 328.2
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.