CID 11966273

Delta2,5-3,4,4-trimethylpimelyl-coa

Structural Information

Molecular Formula
C31H48N7O19P3S
SMILES
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)/C(C)(C)/C=C/C(=O)O
InChI
InChI=1S/C31H48N7O19P3S/c1-17(30(2,3)8-6-20(40)41)12-21(42)61-11-10-33-19(39)7-9-34-28(45)25(44)31(4,5)14-54-60(51,52)57-59(49,50)53-13-18-24(56-58(46,47)48)23(43)29(55-18)38-16-37-22-26(32)35-15-36-27(22)38/h6,8,12,15-16,18,23-25,29,43-44H,7,9-11,13-14H2,1-5H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b8-6+,17-12+/t18-,23-,24-,25+,29-/m1/s1
InChIKey
DEQKKPDRDCEPQL-VRLJRLHMSA-N
Compound name
(2E,5E)-7-[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]ethylsulfanyl]-4,4,5-trimethyl-7-oxohepta-2,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

947.19385 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.201126 266.5
[M+Na]+ 970.183068 270.2
[M-H]- 946.186574 267.9
[M+NH4]+ 965.227673 267.5
[M+K]+ 986.157008 263.1
[M+H-H2O]+ 930.191110 249.6
[M+HCOO]- 992.192051 268.5
[M+CH3COO]- 1006.207701 271.5
[M+Na-2H]- 968.168516 272.7
[M]+ 947.19330142 269.7
[M]- 947.19439858 269.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.