CID 90659381

(r,r)-chrysanthemoyl coa

Structural Information

Molecular Formula
C31H50N7O17P3S
SMILES
CC(=C[C@@H]1[C@H](C1(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)C
InChI
InChI=1S/C31H50N7O17P3S/c1-16(2)11-17-20(31(17,5)6)29(43)59-10-9-33-19(39)7-8-34-27(42)24(41)30(3,4)13-52-58(49,50)55-57(47,48)51-12-18-23(54-56(44,45)46)22(40)28(53-18)38-15-37-21-25(32)35-14-36-26(21)38/h11,14-15,17-18,20,22-24,28,40-41H,7-10,12-13H2,1-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t17-,18-,20+,22-,23-,24+,28-/m1/s1
InChIKey
IOIRXYHMXCHGNR-JRAGNYAJSA-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] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

917.21967 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.22695 270.9
[M+Na]+ 940.20889 277.6
[M+NH4]+ 935.25349 274.7
[M+K]+ 956.18283 273.4
[M-H]- 916.21239 269.4
[M+Na-2H]- 938.19434 276.1
[M]+ 917.21912 273.2
[M]- 917.22022 273.2
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

No patent data available for this compound.