CID 131769897

Trans,cis,cis,cis,cis-2,12,15,18,21-tetracosapentaenoyl-coa

Structural Information

Molecular Formula
C45H72N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC/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/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,24-25,32-34,38-40,44,55-56H,4,7,10,13,16-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,25-24+/t34-,38+,39+,40-,44-/m0/s1
InChIKey
PJWUUOREXKKLME-RMETWYQESA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2S,3S,4R,5S)-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,12Z,15Z,18Z,21Z)-tetracosa-2,12,15,18,21-pentaenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1107.3918 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.3991 311.3
[M+Na]+ 1130.3810 315.4
[M-H]- 1106.3845 310.7
[M+NH4]+ 1125.4256 311.5
[M+K]+ 1146.3550 306.8
[M+H-H2O]+ 1090.3891 293.2
[M+HCOO]- 1152.3900 311.6
[M+CH3COO]- 1166.4057 313.6
[M+Na-2H]- 1128.3665 315.1
[M]+ 1107.3913 312.8
[M]- 1107.3923 312.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.