CID 71627207

(10z,13z,16z,19z)-docosatetraenoyl-coa(4-)

Structural Information

Molecular Formula
C43H70N7O17P3S
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1
InChIKey
BEEQBBPNTYBGDP-BUSXXEPMSA-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] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1081.3762 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.3835 306.9
[M+Na]+ 1104.3654 314.6
[M+NH4]+ 1099.4100 311.0
[M+K]+ 1120.3394 306.7
[M-H]- 1080.3689 305.9
[M+Na-2H]- 1102.3509 311.0
[M]+ 1081.3757 310.0
[M]- 1081.3767 310.0
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.