CID 482109

Guanidinoneomycin b.6tfa

Structural Information

Molecular Formula
C29H58N18O13
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]([C@@H]1N=C(N)N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN=C(N)N)O)O)N=C(N)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN=C(N)N)O)O)N=C(N)N)O)O)N=C(N)N
InChI
InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/t5-,6+,7+,8-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-/m0/s1
InChIKey
PKRWVRYPYSMBDP-AKWREZJSSA-N
Compound name
2-[[(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3R,5S,6R)-3,5-bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.44305 Da
Monoisotopic Mass

-13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.45033 257.8
[M+Na]+ 889.43227 248.8
[M-H]- 865.43577 255.7
[M+NH4]+ 884.47687 256.7
[M+K]+ 905.40621 270.0
[M+H-H2O]+ 849.44031 246.3
[M+HCOO]- 911.44125 256.6
[M+CH3COO]- 925.45690 259.0
[M+Na-2H]- 887.41772 308.3
[M]+ 866.44250 265.8
[M]- 866.44360 265.8
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.