CID 134820173

Chebi:145752

Structural Information

Molecular Formula
C30H44N7O20P3S
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)CC(C4=CC(=C(C=C4)O)O)O)O
InChI
InChI=1S/C30H44N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)10-17(39)15-3-4-16(38)18(40)9-15)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9,13-14,17,19,23-25,29,38-40,43-44H,5-8,10-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/t17?,19-,23-,24-,25+,29-/m1/s1
InChIKey
PIDCKTUHAFJESG-YBHYYHSUSA-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] 3-(3,4-dihydroxyphenyl)-3-hydroxypropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.1575 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.16478 276.6
[M+Na]+ 970.14672 281.3
[M-H]- 946.15022 278.0
[M+NH4]+ 965.19132 278.0
[M+K]+ 986.12066 275.6
[M+H-H2O]+ 930.15476 259.8
[M+HCOO]- 992.15570 278.7
[M+CH3COO]- 1006.1714 281.4
[M+Na-2H]- 968.13217 282.1
[M]+ 947.15695 281.2
[M]- 947.15805 281.2
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.