CID 168007611

Coassp

Structural Information

Molecular Formula
C32H57N9O23P4S2
SMILES
CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)O
InChI
InChI=1S/C32H57N9O23P4S2/c1-31(2,14-60-65(49,50)51)24(45)28(47)36-7-5-19(42)34-9-11-69-70-12-10-35-20(43)6-8-37-29(48)25(46)32(3,4)15-61-68(57,58)64-67(55,56)59-13-18-23(63-66(52,53)54)22(44)30(62-18)41-17-40-21-26(33)38-16-39-27(21)41/h16-18,22-25,30,44-46H,5-15H2,1-4H3,(H,34,42)(H,35,43)(H,36,47)(H,37,48)(H,55,56)(H,57,58)(H2,33,38,39)(H2,49,50,51)(H2,52,53,54)/t18-,22-,23-,24+,25+,30-/m1/s1
InChIKey
GASVJHINGZNKAZ-KXGUSNQESA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1123.1959 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1124.2032 295.1
[M+Na]+ 1146.1851 305.0
[M+NH4]+ 1141.2297 301.3
[M+K]+ 1162.1591 297.4
[M-H]- 1122.1886 296.4
[M+Na-2H]- 1144.1706 302.6
[M]+ 1123.1954 300.2
[M]- 1123.1964 300.2
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.