CID 72715823

(2e)-hexadecenedioyl-coa(5-)

Structural Information

Molecular Formula
C37H62N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC(=O)O)O
InChI
InChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b16-14+/t25-,30-,31-,32+,36-/m1/s1
InChIKey
SJBSPCRLRGPAHQ-OHCWBFRRSA-N
Compound name
(E)-16-[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]ethylsulfanyl]-16-oxohexadec-14-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1033.3033 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1034.3106 294.4
[M+Na]+ 1056.2925 297.7
[M-H]- 1032.2960 294.2
[M+NH4]+ 1051.3371 294.6
[M+K]+ 1072.2665 290.7
[M+H-H2O]+ 1016.3006 277.1
[M+HCOO]- 1078.3015 295.0
[M+CH3COO]- 1092.3172 297.4
[M+Na-2H]- 1054.2780 299.1
[M]+ 1033.3028 295.3
[M]- 1033.3038 295.3
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.