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]+ 651.350076 246.3
[M+Na]+ 673.332018 238.6
[M-H]- 649.335524 250.2
[M+NH4]+ 668.376623 243.7
[M+K]+ 689.305958 239.1
[M+H-H2O]+ 633.340060 235.9
[M+HCOO]- 695.341001 256.2
[M+CH3COO]- 709.356651 282.1
[M+Na-2H]- 671.317466 275.5
[M]+ 650.34225142 280.0
[M]- 650.34334858 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.