CID 446201

O5'-[9-(3,17b-dihydroxy-1,3,5(10)-estratrien-16b-yl)-nonanoyl]adenosine

Structural Information

Molecular Formula
C37H51N5O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)CCCCCCCCC(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)CCC7=C3C=CC(=C7)O
InChI
InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1
InChIKey
CKSDYJASHNGOOS-KTXOUVACSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

677.37885 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.38613 254.7
[M+Na]+ 700.36807 255.0
[M-H]- 676.37157 257.8
[M+NH4]+ 695.41267 255.2
[M+K]+ 716.34201 250.6
[M+H-H2O]+ 660.37611 246.4
[M+HCOO]- 722.37705 253.1
[M+CH3COO]- 736.39270 255.1
[M+Na-2H]- 698.35352 250.1
[M]+ 677.37830 255.1
[M]- 677.37940 255.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.