CID 15991542

Sfc

Structural Information

Molecular Formula
C34H52N7O17P3S
SMILES
C[C@@H](C1=CC=C(C=C1)CC(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
InChI
InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t20-,23+,26+,27+,28-,32+/m0/s1
InChIKey
ZWOQHSZKILPKKA-MIXAKNBRSA-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] (2S)-2-[4-(2-methylpropyl)phenyl]propanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

81
Patents

955.23535 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.24263 278.4
[M+Na]+ 978.22457 284.5
[M-H]- 954.22807 280.5
[M+NH4]+ 973.26917 280.6
[M+K]+ 994.19851 276.3
[M+H-H2O]+ 938.23261 260.7
[M+HCOO]- 1000.2336 281.3
[M+CH3COO]- 1014.2492 284.0
[M+Na-2H]- 976.21002 285.0
[M]+ 955.23480 289.5
[M]- 955.23590 289.5
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

patents stripe