CID 72551506

(3r,8z,11z,14z,17z,20z,23z)-hydroxyhexacosahexaenoyl-coa(4-)

Structural Information

Molecular Formula
C47H74N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC[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/C47H74N7O18P3S/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/h5-6,8-9,11-12,14-15,17-18,20-21,33-36,40-42,46,55,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36-,40-,41-,42+,46-/m1/s1
InChIKey
HJHGIVNGUOBMSF-BDGXUZSASA-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,8Z,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosa-8,11,14,17,20,23-hexaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1149.4023 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1150.4096 315.8
[M+Na]+ 1172.3915 319.1
[M-H]- 1148.3950 316.0
[M+NH4]+ 1167.4361 316.0
[M+K]+ 1188.3655 310.8
[M+H-H2O]+ 1132.3996 297.3
[M+HCOO]- 1194.4005 315.9
[M+CH3COO]- 1208.4162 317.7
[M+Na-2H]- 1170.3770 321.2
[M]+ 1149.4018 317.4
[M]- 1149.4028 317.4
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.