CID 172879914

4'-adenylparomomycin

Structural Information

Molecular Formula
C33H57N10O20P
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)N)O[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)CN)O)O)N)O)O)N
InChI
InChI=1S/C33H57N10O20P/c34-2-10-18(47)20(49)14(37)31(57-10)61-25-11(3-44)59-33(23(25)52)62-27-17(46)8(35)1-9(36)24(27)60-32-15(38)21(50)26(12(4-45)58-32)63-64(53,54)55-5-13-19(48)22(51)30(56-13)43-7-42-16-28(39)40-6-41-29(16)43/h6-15,17-27,30-33,44-52H,1-5,34-38H2,(H,53,54)(H2,39,40,41)/t8-,9+,10+,11-,12-,13-,14-,15-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,30-,31-,32-,33+/m1/s1
InChIKey
DKLVBMPAUZTKQL-CSJDJWCWSA-N
Compound name
[(2R,3S,4R,5R,6S)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.3488 Da
Monoisotopic Mass

-14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.35608 288.5
[M+Na]+ 967.33802 288.4
[M-H]- 943.34152 283.3
[M+NH4]+ 962.38262 288.4
[M+K]+ 983.31196 301.3
[M+H-H2O]+ 927.34606 281.8
[M+HCOO]- 989.34700 288.5
[M+CH3COO]- 1003.3627 290.7
[M+Na-2H]- 965.32347 305.8
[M]+ 944.34825 288.9
[M]- 944.34935 288.9
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.