CID 53481379

(r)-benzylsuccinyl-coa

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(C(=O)NCCC(=O)NCCSC(=O)C[C@@H](CC4=CC=CC=C4)C(=O)O)O
InChI
InChI=1S/C32H46N7O19P3S/c1-32(2,26(43)29(44)35-9-8-21(40)34-10-11-62-22(41)13-19(31(45)46)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(42)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,42-43H,8-15H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t19-,20-,24-,25-,26?,30-/m1/s1
InChIKey
NDCMKVRQVICKLW-DULMRFQQSA-N
Compound name
(2R)-4-[2-[3-[[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]-2-benzyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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

literature stripe

Patent stripe

patents stripe