CID 5289388

Ns00073497

Structural Information

Molecular Formula
C32H44N7O20P3S
SMILES
CC1([C@H]([C@]1(C(=O)NCCC(=O)NCCSC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)OP(=O)(O)O)C
InChI
InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1
InChIKey
HJGDVDUGXUSOGA-YMVOPXNESA-N
Compound name
S-[2-[3-[[(1R,3R)-3-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]amino]propanoylamino]ethyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

971.1575 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.16478 258.8
[M+Na]+ 994.14672 267.5
[M-H]- 970.15022 260.6
[M+NH4]+ 989.19132 261.3
[M+K]+ 1010.1207 257.2
[M+H-H2O]+ 954.15476 242.3
[M+HCOO]- 1016.1557 262.4
[M+CH3COO]- 1030.1714 265.5
[M+Na-2H]- 992.13217 266.8
[M]+ 971.15695 262.5
[M]- 971.15805 262.5
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