CID 162370986

(2-aminobenzyl)malonyl-coa

Structural Information

Molecular Formula
C31H45N8O19P3S
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(CC4=CC=CC=C4N)C(=O)O)O
InChI
InChI=1S/C31H45N8O19P3S/c1-31(2,24(42)27(43)35-8-7-20(40)34-9-10-62-30(46)17(29(44)45)11-16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-23(57-59(47,48)49)22(41)28(56-19)39-15-38-21-25(33)36-14-37-26(21)39/h3-6,14-15,17,19,22-24,28,41-42H,7-13,32H2,1-2H3,(H,34,40)(H,35,43)(H,44,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t17?,19-,22-,23-,24+,28-/m1/s1
InChIKey
XWMYAGMMKIDKPJ-DTKOOQATSA-N
Compound name
2-[(2-aminophenyl)methyl]-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]ethylsulfanyl]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.17346 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.18074 277.8
[M+Na]+ 981.16268 282.0
[M-H]- 957.16618 279.5
[M+NH4]+ 976.20728 279.3
[M+K]+ 997.13662 276.8
[M+H-H2O]+ 941.17072 260.0
[M+HCOO]- 1003.1717 279.9
[M+CH3COO]- 1017.1873 282.6
[M+Na-2H]- 979.14813 285.8
[M]+ 958.17291 286.0
[M]- 958.17401 286.0
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.