CID 91825675

(3e)-nonenoyl-coa(4-)

Structural Information

Molecular Formula
C30H50N7O17P3S
SMILES
CCCCC/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/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h8-9,17-19,23-25,29,40-41H,4-7,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/b9-8+/t19-,23-,24-,25+,29-/m1/s1
InChIKey
VCVDAYMNOMYZHZ-KZKUDURGSA-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] (E)-non-3-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.21967 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.22695 270.9
[M+Na]+ 928.20889 275.5
[M-H]- 904.21239 270.0
[M+NH4]+ 923.25349 271.6
[M+K]+ 944.18283 268.9
[M+H-H2O]+ 888.21693 254.4
[M+HCOO]- 950.21787 272.5
[M+CH3COO]- 964.23352 275.5
[M+Na-2H]- 926.19434 273.7
[M]+ 905.21912 272.8
[M]- 905.22022 272.8
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.