CID 72193824

(2e,13z)-docosadienoyl-coa(4-)

Structural Information

Molecular Formula
C43H74N7O17P3S
SMILES
CCCCCCCC/C=C\CCCCCCCCC/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/C43H74N7O17P3S/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/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1
InChIKey
UYOUIGJQABBRNN-IGGPOGQHSA-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] (2E,13Z)-docosa-2,13-dienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1085.4075 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.4148 311.4
[M+Na]+ 1108.3967 315.9
[M-H]- 1084.4002 310.6
[M+NH4]+ 1103.4413 311.7
[M+K]+ 1124.3707 307.4
[M+H-H2O]+ 1068.4048 293.6
[M+HCOO]- 1130.4057 311.8
[M+CH3COO]- 1144.4214 313.8
[M+Na-2H]- 1106.3822 315.2
[M]+ 1085.4070 313.1
[M]- 1085.4080 313.1
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.