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
2
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]+ 916.211316 269.8
[M+Na]+ 938.193258 274.1
[M-H]- 914.196764 269.0
[M+NH4]+ 933.237863 270.4
[M+K]+ 954.167198 267.5
[M+H-H2O]+ 898.201300 253.1
[M+HCOO]- 960.202241 271.3
[M+CH3COO]- 974.217891 274.3
[M+Na-2H]- 936.178706 272.5
[M]+ 915.20349142 271.5
[M]- 915.20458858 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.