CID 9549319

Citronellyll-coa

Structural Information

Molecular Formula
C31H52N7O17P3S
SMILES
CC(CCC=C(C)C)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
InChI
InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t19?,20-,24-,25-,26+,30-/m1/s1
InChIKey
VDDADDVBKMQECN-OUDFDEKCSA-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] 3,7-dimethyloct-6-enethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

919.23535 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.24263 270.0
[M+Na]+ 942.22457 274.3
[M-H]- 918.22807 270.7
[M+NH4]+ 937.26917 271.2
[M+K]+ 958.19851 267.2
[M+H-H2O]+ 902.23261 253.1
[M+HCOO]- 964.23355 272.1
[M+CH3COO]- 978.24920 275.0
[M+Na-2H]- 940.21002 275.6
[M]+ 919.23480 275.9
[M]- 919.23590 275.9
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

No patent data available for this compound.