CID 57333041

Aeruginosin kt650

Structural Information

Molecular Formula
C34H46N6O7
SMILES
CC(=O)O[C@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N3[C@@H]4C[C@@H](CC[C@@H]4C[C@@H]3C(=O)NCCCCN=C(N)N)O
InChI
InChI=1S/C34H46N6O7/c1-21(41)47-30(18-23-9-12-25(42)13-10-23)32(45)39-27(17-22-7-3-2-4-8-22)33(46)40-28-20-26(43)14-11-24(28)19-29(40)31(44)37-15-5-6-16-38-34(35)36/h2-4,7-10,12-13,24,26-30,42-43H,5-6,11,14-20H2,1H3,(H,37,44)(H,39,45)(H4,35,36,38)/t24-,26-,27-,28-,29-,30-/m1/s1
InChIKey
HUKJPWVQXNHUJQ-HMDGCWDXSA-N
Compound name
[(2R)-1-[[(2R)-1-[(2R,3aR,6R,7aR)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.3428 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.35008 246.3
[M+Na]+ 673.33202 238.6
[M-H]- 649.33552 250.2
[M+NH4]+ 668.37662 243.7
[M+K]+ 689.30596 239.1
[M+H-H2O]+ 633.34006 235.9
[M+HCOO]- 695.34100 256.2
[M+CH3COO]- 709.35665 282.1
[M+Na-2H]- 671.31747 275.5
[M]+ 650.34225 280.0
[M]- 650.34335 280.0
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

No patent data available for this compound.