CID 138319138

(3r,4r)-3,4-dihydroxycyclohexa-1,5-diene-1-carbonyl-coa

Structural Information

Molecular Formula
C28H42N7O19P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C[C@H]([C@@H](C=C4)O)O)O
InChI
InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t15-,16-,17-,20-,21-,22+,26-/m1/s1
InChIKey
IVBQPDODGZRFEX-VMLLLTOESA-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] (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.1469 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.15418 269.1
[M+Na]+ 928.13612 274.0
[M-H]- 904.13962 269.3
[M+NH4]+ 923.18072 270.3
[M+K]+ 944.11006 268.6
[M+H-H2O]+ 888.14416 252.7
[M+HCOO]- 950.14510 271.2
[M+CH3COO]- 964.16075 274.1
[M+Na-2H]- 926.12157 273.3
[M]+ 905.14635 272.1
[M]- 905.14745 272.1
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.