CID 10724070

Aeruginosin 205b

Structural Information

Molecular Formula
C34H53ClN6O12S
SMILES
CC(C)[C@H]([C@@H](C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)Cl)NC(=O)[C@@H](CC3=CC=CC=C3)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
InChI
InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20?,21?,22?,23?,24-,25-,26+,27+,28-,29-,33-/m1/s1
InChIKey
DZCMECJEYSAXKP-UPIWFGPFSA-N
Compound name
[(2R)-1-[[(2S,3R)-1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.31305 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.32033 254.9
[M+Na]+ 827.30227 255.6
[M-H]- 803.30577 255.2
[M+NH4]+ 822.34687 257.0
[M+K]+ 843.27621 255.4
[M+H-H2O]+ 787.31031 237.5
[M+HCOO]- 849.31125 258.0
[M+CH3COO]- 863.32690 261.3
[M+Na-2H]- 825.28772 284.4
[M]+ 804.31250 282.0
[M]- 804.31360 282.0
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.