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
cis-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]+ 918.226946 250.6
[M+Na]+ 940.208888 258.4
[M-H]- 916.212394 252.2
[M+NH4]+ 935.253493 252.9
[M+K]+ 956.182828 248.9
[M+H-H2O]+ 900.216930 233.1
[M+HCOO]- 962.217871 254.3
[M+CH3COO]- 976.233521 257.5
[M+Na-2H]- 938.194336 258.9
[M]+ 917.21912142 256.1
[M]- 917.22021858 256.1
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.