CID 71627192

(11z,14z,17z,20z,23z)-3-oxohexacosapentaenoyl-coa(4-)

Structural Information

Molecular Formula
C47H74N7O18P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)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
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/h5-6,8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,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)/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1
InChIKey
QKZQPYCWWGFPSM-NXZKYKDTSA-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] (11Z,14Z,17Z,20Z,23Z)-3-oxohexacosa-11,14,17,20,23-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1149.4023 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1150.4096 315.2
[M+Na]+ 1172.3915 318.7
[M-H]- 1148.3950 315.5
[M+NH4]+ 1167.4361 315.5
[M+K]+ 1188.3655 309.7
[M+H-H2O]+ 1132.3996 296.8
[M+HCOO]- 1194.4005 315.4
[M+CH3COO]- 1208.4162 317.3
[M+Na-2H]- 1170.3770 320.6
[M]+ 1149.4018 317.3
[M]- 1149.4028 317.3
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.