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]+ 948.20113 266.5
[M+Na]+ 970.18307 270.2
[M-H]- 946.18657 267.9
[M+NH4]+ 965.22767 267.5
[M+K]+ 986.15701 263.1
[M+H-H2O]+ 930.19111 249.6
[M+HCOO]- 992.19205 268.5
[M+CH3COO]- 1006.2077 271.5
[M+Na-2H]- 968.16852 272.7
[M]+ 947.19330 269.7
[M]- 947.19440 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.