CID 172879960

4'-cytidylkanamycin a

Structural Information

Molecular Formula
C27H48N7O18P
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)CN)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=NC4=O)N)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)N)O)N
InChI
InChI=1S/C27H48N7O18P/c28-4-9-23(52-53(44,45)46-6-11-15(37)18(40)24(47-11)34-2-1-12(31)33-27(34)43)17(39)19(41)26(48-9)51-22-8(30)3-7(29)21(20(22)42)50-25-16(38)13(32)14(36)10(5-35)49-25/h1-2,7-11,13-26,35-42H,3-6,28-30,32H2,(H,44,45)(H2,31,33,43)/t7-,8+,9-,10-,11-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1
InChIKey
WSQGPCCCZDMDTF-NVYYOQGOSA-N
Compound name
[(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-4,5-dihydroxyoxan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.27936 Da
Monoisotopic Mass

-13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.28664 262.9
[M+Na]+ 812.26858 262.3
[M-H]- 788.27208 257.3
[M+NH4]+ 807.31318 262.5
[M+K]+ 828.24252 268.7
[M+H-H2O]+ 772.27662 254.6
[M+HCOO]- 834.27756 263.4
[M+CH3COO]- 848.29321 266.6
[M+Na-2H]- 810.25403 287.7
[M]+ 789.27881 263.0
[M]- 789.27991 263.0
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.