CID 50986141

2-benzylidenesuccinyl-coa

Structural Information

Molecular Formula
C32H44N7O19P3S
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(=C\C4=CC=CC=C4)/CC(=O)O)O
InChI
InChI=1S/C32H44N7O19P3S/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/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/b19-12-/t20-,24-,25-,26+,30-/m1/s1
InChIKey
CIZCKPNGZPENDV-UMUUVTGISA-N
Compound name
(Z)-3-[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]ethylsulfanylcarbonyl]-4-phenylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

7
Patents

955.16254 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.16982 271.6
[M+Na]+ 978.15176 276.2
[M-H]- 954.15526 273.4
[M+NH4]+ 973.19636 273.2
[M+K]+ 994.12570 269.5
[M+H-H2O]+ 938.15980 253.7
[M+HCOO]- 1000.1607 274.0
[M+CH3COO]- 1014.1764 276.8
[M+Na-2H]- 976.13721 277.3
[M]+ 955.16199 279.3
[M]- 955.16309 279.3
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.