CID 52948323

Verdamicin

Structural Information

Molecular Formula
C20H39N5O7
SMILES
CC(C1=CC[C@@H]([C@@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)N
InChI
InChI=1S/C20H39N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h5,8-11,13-19,25-28H,4,6-7,21-24H2,1-3H3/t8?,9-,10-,11+,13-,14+,15+,16-,17+,18-,19+,20-/m0/s1
InChIKey
XUSXOPRDIDWMFO-URTZJOLISA-N
Compound name
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3S)-3-amino-6-(1-aminoethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

461.28494 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.29222 216.2
[M+Na]+ 484.27416 216.2
[M-H]- 460.27766 220.1
[M+NH4]+ 479.31876 219.7
[M+K]+ 500.24810 217.5
[M+H-H2O]+ 444.28220 207.7
[M+HCOO]- 506.28314 224.1
[M+CH3COO]- 520.29879 248.8
[M+Na-2H]- 482.25961 249.5
[M]+ 461.28439 230.0
[M]- 461.28549 230.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe