CID 195904

Adenomycin

Structural Information

Molecular Formula
C25H39N7O18S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@H]([C@@H]4OC(=O)[C@H](CO)N)OS(=O)(=O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)N)O)O)O)N
InChI
InChI=1S/C25H39N7O18S/c26-6(1-33)24(41)48-20-18(45-3-8-12(36)14(38)23(46-8)32-5-31-10-21(28)29-4-30-22(10)32)15(39)17(16(40)19(20)50-51(42,43)44)49-25-9(27)13(37)11(35)7(2-34)47-25/h4-9,11-20,23,25,33-40H,1-3,26-27H2,(H2,28,29,30)(H,42,43,44)/t6-,7-,8+,9-,11+,12+,13+,14+,15+,16+,17-,18-,19+,20+,23+,25+/m0/s1
InChIKey
UXRHCHSWRDOIED-QVEOBRIHSA-N
Compound name
[(1R,2S,3S,4S,5R,6R)-4-[(2R,3S,4R,5S,6S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3,5-dihydroxy-6-sulfooxycyclohexyl] (2S)-2-amino-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

54
Patents

757.2072 Da
Monoisotopic Mass

-9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.21448 255.0
[M+Na]+ 780.19642 256.4
[M-H]- 756.19992 248.1
[M+NH4]+ 775.24102 254.7
[M+K]+ 796.17036 258.7
[M+H-H2O]+ 740.20446 243.4
[M+HCOO]- 802.20540 255.8
[M+CH3COO]- 816.22105 259.1
[M+Na-2H]- 778.18187 265.3
[M]+ 757.20665 262.9
[M]- 757.20775 262.9
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