CID 440052

9-o-adenylylspectinomycin

Structural Information

Molecular Formula
C24H36N7O13P
SMILES
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@H]3[C@H](O2)[C@H]([C@H]([C@H]([C@@H]3OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)NC)O)NC)O
InChI
InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1
InChIKey
YWELMMKQVLJFMW-QEYXCPIGSA-N
Compound name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(1S,3S,5R,8R,10R,11S,12R,13R,14S)-8,12-dihydroxy-5-methyl-11,13-bis(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-14-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.2109 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.21818 233.6
[M+Na]+ 684.20012 233.8
[M-H]- 660.20362 224.7
[M+NH4]+ 679.24472 232.7
[M+K]+ 700.17406 238.4
[M+H-H2O]+ 644.20816 226.4
[M+HCOO]- 706.20910 234.5
[M+CH3COO]- 720.22475 238.4
[M+Na-2H]- 682.18557 242.0
[M]+ 661.21035 236.0
[M]- 661.21145 236.0
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.