CID 11966300

(r)-2-benzylsuccinyl-coa(5-)

Structural Information

Molecular Formula
C32H46N7O19P3S
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)[C@H](CC4=CC=CC=C4)CC(=O)O)O
InChI
InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26+,30-/m1/s1
InChIKey
KIRGTNPWUTXDFF-PDQACDDGSA-N
Compound name
(3R)-4-[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]ethylsulfanyl]-3-benzyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

25
Patents

957.1782 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.18548 273.8
[M+Na]+ 980.16742 278.5
[M-H]- 956.17092 275.5
[M+NH4]+ 975.21202 275.4
[M+K]+ 996.14136 271.8
[M+H-H2O]+ 940.17546 255.9
[M+HCOO]- 1002.1764 276.1
[M+CH3COO]- 1016.1921 278.9
[M+Na-2H]- 978.15287 279.6
[M]+ 957.17765 281.6
[M]- 957.17875 281.6
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

patents stripe