CID 72193720

(s)-3-hydroxydecanedioyl-coa(5-)

Structural Information

Molecular Formula
C31H52N7O20P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCC(=O)O)O)O
InChI
InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/t18-,19+,24+,25+,26-,30+/m0/s1
InChIKey
HYEKPXJYCGYZEG-BBJTXHABSA-N
Compound name
(8S)-10-[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]-8-hydroxy-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

967.2201 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.22738 277.6
[M+Na]+ 990.20932 280.2
[M-H]- 966.21282 278.1
[M+NH4]+ 985.25392 278.0
[M+K]+ 1006.1833 274.7
[M+H-H2O]+ 950.21736 260.7
[M+HCOO]- 1012.2183 278.7
[M+CH3COO]- 1026.2340 281.4
[M+Na-2H]- 988.19477 283.1
[M]+ 967.21955 278.8
[M]- 967.22065 278.8
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.