CID 91825654

1-tuberculosinyladenosine

Structural Information

Molecular Formula
C30H46N5O4
SMILES
C[C@H]1CC=C2[C@H]([C@]1(C)CC/C(=C/C[N+]3=C(C4=C(N=C3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N)/C)CCCC2(C)C
InChI
InChI=1S/C30H45N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21+,22+,24+,25+,28+,30+/m0/s1
InChIKey
QPSHCYXDFVVWPO-WAHYGVONSA-O
Compound name
(2R,3R,4S,5R)-2-[6-amino-1-[(E)-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]purin-1-ium-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

540.355 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.36228 232.0
[M+Na]+ 563.34422 242.1
[M+NH4]+ 558.38882 238.8
[M+K]+ 579.31816 238.3
[M-H]- 539.34772 236.4
[M+Na-2H]- 561.32967 233.4
[M]+ 540.35445 234.9
[M]- 540.35555 234.9
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

patents stripe