CID 53477855

Cis-2-methyl-5-isopropylhexa-2,5-dienoyl-coa

Structural Information

Molecular Formula
C31H50N7O17P3S
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]1C([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8+/t20-,23+,24?,25+,29-/m1/s1
InChIKey
MPYXOYHSKAAPLW-METJZTKNSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,4S,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] (E)-2,6-dimethyl-5-methylidenehept-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

917.21967 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.22695 266.1
[M+Na]+ 940.20889 270.0
[M-H]- 916.21239 267.6
[M+NH4]+ 935.25349 267.5
[M+K]+ 956.18283 262.9
[M+H-H2O]+ 900.21693 249.0
[M+HCOO]- 962.21787 268.4
[M+CH3COO]- 976.23352 271.4
[M+Na-2H]- 938.19434 272.9
[M]+ 917.21912 273.9
[M]- 917.22022 273.9
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.