CID 146683907

Aeruginosin 828a

Structural Information

Molecular Formula
C36H54ClN6O12S
SMILES
CC(C)[C@H]([C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCC3=CC[N+](=C(N)N)C3)O[C@@H]4[C@@H]([C@H]([C@@H](CO4)OS(=O)(=O)O)O)O)NC(=O)[C@@H](CC5=CC=CC=C5)O)Cl
InChI
InChI=1S/C36H53ClN6O12S/c1-19(2)28(37)29(41-33(48)26(44)14-20-6-4-3-5-7-20)34(49)43-24-16-23(54-35-31(46)30(45)27(18-53-35)55-56(50,51)52)9-8-22(24)15-25(43)32(47)40-12-10-21-11-13-42(17-21)36(38)39/h3-7,11,19,22-31,35,44-46H,8-10,12-18H2,1-2H3,(H6,38,39,40,41,47,48,50,51,52)/p+1/t22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,35+/m0/s1
InChIKey
MXVMKHLVPBOUBP-ZVMVZCEHSA-O
Compound name
[(3R,4R,5R,6R)-6-[[(2S,3aS,6R,7aS)-1-[(2S,3R)-3-chloro-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-4,5-dihydroxyoxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

829.3209 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.32818 253.9
[M+Na]+ 852.31012 257.7
[M-H]- 828.31362 254.1
[M+NH4]+ 847.35472 257.6
[M+K]+ 868.28406 258.5
[M+H-H2O]+ 812.31816 237.0
[M+HCOO]- 874.31910 258.5
[M+CH3COO]- 888.33475 261.7
[M+Na-2H]- 850.29557 278.8
[M]+ 829.32035 292.5
[M]- 829.32145 292.5
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.