CID 171118893

2e,4z,7z-decatrienoyl-coa

Structural Information

Molecular Formula
C31H48N7O17P3S
SMILES
CC/C=C\C/C=C\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/C31H48N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h5-6,8-11,18-20,24-26,30,41-42H,4,7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b6-5-,9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1
InChIKey
PIWBOAMNPNENCR-DRJHSFDESA-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,4Z,7Z)-deca-2,4,7-trienethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

915.20404 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 916.21132 269.8
[M+Na]+ 938.19326 274.1
[M-H]- 914.19676 269.0
[M+NH4]+ 933.23786 270.4
[M+K]+ 954.16720 267.5
[M+H-H2O]+ 898.20130 253.1
[M+HCOO]- 960.20224 271.3
[M+CH3COO]- 974.21789 274.3
[M+Na-2H]- 936.17871 272.5
[M]+ 915.20349 271.5
[M]- 915.20459 271.5
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.