CID 172879934

4'-adenylribostamycin

Structural Information

Molecular Formula
C27H46N9O16P
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=NC5=C(N=CN=C54)N)O)O)O)N)O[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)O)N
InChI
InChI=1S/C27H46N9O16P/c28-2-9-21(52-53(44,45)46-4-11-16(40)18(42)25(47-11)36-6-35-13-23(32)33-5-34-24(13)36)17(41)12(31)26(48-9)50-20-8(30)1-7(29)14(38)22(20)51-27-19(43)15(39)10(3-37)49-27/h5-12,14-22,25-27,37-43H,1-4,28-31H2,(H,44,45)(H2,32,33,34)/t7-,8+,9-,10-,11-,12-,14+,15-,16-,17-,18-,19-,20-,21-,22-,25-,26-,27+/m1/s1
InChIKey
OMKDJHNXOPPGAC-MJWGIJFCSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-4-hydroxyoxan-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

783.28 Da
Monoisotopic Mass

-11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.28728 263.1
[M+Na]+ 806.26922 263.8
[M-H]- 782.27272 256.3
[M+NH4]+ 801.31382 262.8
[M+K]+ 822.24316 274.9
[M+H-H2O]+ 766.27726 253.1
[M+HCOO]- 828.27820 263.5
[M+CH3COO]- 842.29385 266.6
[M+Na-2H]- 804.25467 274.2
[M]+ 783.27945 264.9
[M]- 783.28055 264.9
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.