CID 24798695

2-hydroxyadipoyl-coa

Structural Information

Molecular Formula
C27H44N7O20P3S
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(CCCC(=O)O)O)O
InChI
InChI=1S/C27H44N7O20P3S/c1-27(2,21(40)24(41)30-7-6-16(36)29-8-9-58-26(42)14(35)4-3-5-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-20(53-55(43,44)45)19(39)25(52-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-15,19-21,25,35,39-40H,3-11H2,1-2H3,(H,29,36)(H,30,41)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,15-,19-,20-,21+,25-/m1/s1
InChIKey
DZNDBGBQXVQBCM-XMWLYHNJSA-N
Compound name
6-[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]-5-hydroxy-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

911.1575 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.16478 264.4
[M+Na]+ 934.14672 267.0
[M-H]- 910.15022 264.9
[M+NH4]+ 929.19132 264.9
[M+K]+ 950.12066 262.1
[M+H-H2O]+ 894.15476 247.9
[M+HCOO]- 956.15570 265.9
[M+CH3COO]- 970.17135 269.0
[M+Na-2H]- 932.13217 269.6
[M]+ 911.15695 265.8
[M]- 911.15805 265.8
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

patents stripe