CID 155802393

Aeruginosin 794a

Structural Information

Molecular Formula
C36H55N6O12S
SMILES
CC(C)C[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
InChI
InChI=1S/C36H54N6O12S/c1-20(2)14-25(40-33(47)28(43)15-21-6-4-3-5-7-21)34(48)42-26-17-24(53-35-31(45)30(44)29(19-52-35)54-55(49,50)51)9-8-23(26)16-27(42)32(46)39-12-10-22-11-13-41(18-22)36(37)38/h3-7,11,20,23-31,35,43-45H,8-10,12-19H2,1-2H3,(H6,37,38,39,40,46,47,49,50,51)/p+1/t23-,24+,25+,26-,27-,28+,29+,30-,31+,35+/m0/s1
InChIKey
PDEPJWSKSPCKLX-PUWCCGQOSA-O
Compound name
[(3R,4R,5R,6R)-6-[[(2S,3aS,6R,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-4-methylpentanoyl]-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

0
References

0
Patents

795.35986 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.36714 265.7
[M+Na]+ 818.34908 269.3
[M-H]- 794.35258 264.8
[M+NH4]+ 813.39368 268.9
[M+K]+ 834.32302 270.3
[M+H-H2O]+ 778.35712 248.4
[M+HCOO]- 840.35806 269.6
[M+CH3COO]- 854.37371 272.6
[M+Na-2H]- 816.33453 288.0
[M]+ 795.35931 302.4
[M]- 795.36041 302.4
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.