CID 90658009

(3-methylbenzyl)succinyl-coa

Structural Information

Molecular Formula
C33H48N7O19P3S
SMILES
CC1=CC(=CC=C1)CC(CC(=O)O)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
InChI
InChI=1S/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/t20?,21-,25-,26-,27+,31-/m1/s1
InChIKey
OQNWWRUKIDSNIG-ANHZDMDASA-N
Compound name
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-[(3-methylphenyl)methyl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

971.19385 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.20113 278.0
[M+Na]+ 994.18307 283.0
[M-H]- 970.18657 280.1
[M+NH4]+ 989.22767 279.8
[M+K]+ 1010.1570 275.8
[M+H-H2O]+ 954.19111 260.4
[M+HCOO]- 1016.1921 280.4
[M+CH3COO]- 1030.2077 283.1
[M+Na-2H]- 992.16852 284.5
[M]+ 971.19330 286.2
[M]- 971.19440 286.2
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.