CID 72193756

(3r,11z,14z,17z,20z)-3-hydroxyhexacosatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C47H78N7O18P3S
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC[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/C47H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1
InChIKey
JGQXTWKIPSTHPW-RRFHJBMGSA-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,11Z,14Z,17Z,20Z)-3-hydroxyhexacosa-11,14,17,20-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1153.4337 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1154.4410 320.1
[M+Na]+ 1176.4229 323.7
[M-H]- 1152.4264 320.2
[M+NH4]+ 1171.4675 320.3
[M+K]+ 1192.3969 315.3
[M+H-H2O]+ 1136.4310 301.7
[M+HCOO]- 1198.4319 320.2
[M+CH3COO]- 1212.4476 321.9
[M+Na-2H]- 1174.4084 325.6
[M]+ 1153.4332 321.9
[M]- 1153.4342 321.9
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.