CID 9543337

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

2D Structure

compound 2d structure
4
Annotation Hits

1
References

453
Patents

911.1575 Da
Monoisotopic Mass

-6.5
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

literature stripe

Patent stripe

patents stripe