CID 11966206

2-hydroxyglutaryl-coa

Structural Information

Molecular Formula
C26H42N7O20P3S
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(CCC(=O)O)O)O
InChI
InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13?,14-,18-,19-,20+,24-/m1/s1
InChIKey
ITRSBJZNLOYNNR-RMNRSTNRSA-N
Compound name
5-[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-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

516
Patents

897.14185 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.14913 261.1
[M+Na]+ 920.13107 263.7
[M-H]- 896.13457 261.6
[M+NH4]+ 915.17567 261.7
[M+K]+ 936.10501 259.0
[M+H-H2O]+ 880.13911 244.7
[M+HCOO]- 942.14005 262.7
[M+CH3COO]- 956.15570 265.8
[M+Na-2H]- 918.11652 266.3
[M]+ 897.14130 262.6
[M]- 897.14240 262.6
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