CID 117967467

2-hydroxyhexanoyl-coa

Structural Information

Molecular Formula
C27H46N7O18P3S
SMILES
CCCCC(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)O
InChI
InChI=1S/C27H46N7O18P3S/c1-4-5-6-15(35)26(40)56-10-9-29-17(36)7-8-30-24(39)21(38)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,35,37-38H,4-12H2,1-3H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15?,16-,19-,20-,21+,25-/m1/s1
InChIKey
FWPHMBHGUDAPRV-XGGCCDIMSA-N
Compound name
S-[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]ethyl] 2-hydroxyhexanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

881.1833 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.19058 263.8
[M+Na]+ 904.17252 267.7
[M-H]- 880.17602 263.5
[M+NH4]+ 899.21712 264.6
[M+K]+ 920.14646 262.1
[M+H-H2O]+ 864.18056 247.5
[M+HCOO]- 926.18150 265.6
[M+CH3COO]- 940.19715 268.7
[M+Na-2H]- 902.15797 267.7
[M]+ 881.18275 266.2
[M]- 881.18385 266.2
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