CID 20055290

Bluensomycin

Structural Information

Molecular Formula
C21H39N5O14
SMILES
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)OC(=O)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O
InChI
InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1
InChIKey
RQLDKUSQKQMFCN-AEXVNIBOSA-N
Compound name
[(1R,2S,3S,4R,5R,6R)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl] carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

261
Patents

585.2493 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.25658 229.3
[M+Na]+ 608.23852 228.2
[M-H]- 584.24202 224.5
[M+NH4]+ 603.28312 229.4
[M+K]+ 624.21246 235.3
[M+H-H2O]+ 568.24656 219.1
[M+HCOO]- 630.24750 231.1
[M+CH3COO]- 644.26315 235.2
[M+Na-2H]- 606.22397 259.4
[M]+ 585.24875 235.4
[M]- 585.24985 235.4
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