CID 53464138

Cis-1,2-diol-2-hydroibuprofen-coa

Structural Information

Molecular Formula
C34H54N7O19P3S
SMILES
CC(C)CC1(C=CC(=CC1O)C(C)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)O
InChI
InChI=1S/C34H54N7O19P3S/c1-18(2)13-34(48)8-6-20(12-22(34)42)19(3)32(47)64-11-10-36-23(43)7-9-37-30(46)27(45)33(4,5)15-57-63(54,55)60-62(52,53)56-14-21-26(59-61(49,50)51)25(44)31(58-21)41-17-40-24-28(35)38-16-39-29(24)41/h6,8,12,16-19,21-22,25-27,31,42,44-45,48H,7,9-11,13-15H2,1-5H3,(H,36,43)(H,37,46)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/t19?,21-,22?,25-,26-,27+,31-,34?/m1/s1
InChIKey
CWNIKDGPZAQEIZ-AKLWCKBLSA-N
Compound name
S-[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]ethyl] 2-[3,4-dihydroxy-4-(2-methylpropyl)cyclohexa-1,5-dien-1-yl]propanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

989.2408 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.24808 277.2
[M+Na]+ 1012.2300 282.4
[M-H]- 988.23352 279.5
[M+NH4]+ 1007.2746 279.0
[M+K]+ 1028.2040 274.4
[M+H-H2O]+ 972.23806 260.1
[M+HCOO]- 1034.2390 279.7
[M+CH3COO]- 1048.2547 282.4
[M+Na-2H]- 1010.2155 285.7
[M]+ 989.24025 284.1
[M]- 989.24135 284.1
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.