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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.