CID 11966160

(s)-3-hydroxyhexanoyl-coa

Structural Information

Molecular Formula
C27H46N7O18P3S
SMILES
CCC[C@@H](CC(=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/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/t15-,16+,20+,21+,22-,26+/m0/s1
InChIKey
VAAHKRMGOFIORX-IKTBLOROSA-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] (3S)-3-hydroxyhexanethioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

47
Patents

881.1833 Da
Monoisotopic Mass

-5.1
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

literature stripe

Patent stripe

patents stripe