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

20
Patents

881.1833 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.190576 263.8
[M+Na]+ 904.172518 267.7
[M-H]- 880.176024 263.5
[M+NH4]+ 899.217123 264.6
[M+K]+ 920.146458 262.1
[M+H-H2O]+ 864.180560 247.5
[M+HCOO]- 926.181501 265.6
[M+CH3COO]- 940.197151 268.7
[M+Na-2H]- 902.157966 267.7
[M]+ 881.18275142 266.2
[M]- 881.18384858 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