CID 122706658

(s)-3-hydroxy-7z-tetradecenoyl-coa

Structural Information

Molecular Formula
C35H60N7O18P3S
SMILES
CCCCCC/C=C\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/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-24,28-30,34,43,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b10-9-/t23-,24+,28+,29+,30-,34+/m0/s1
InChIKey
WGCARZJTIJIWSL-JCJYIPITSA-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] (Z,3S)-3-hydroxytetradec-7-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

991.29285 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 992.30013 288.0
[M+Na]+ 1014.2821 291.8
[M-H]- 990.28557 287.7
[M+NH4]+ 1009.3267 288.5
[M+K]+ 1030.2560 285.0
[M+H-H2O]+ 974.29011 270.8
[M+HCOO]- 1036.2911 289.0
[M+CH3COO]- 1050.3067 291.5
[M+Na-2H]- 1012.2675 292.5
[M]+ 991.29230 290.2
[M]- 991.29340 290.2
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

No patent data available for this compound.