CID 10556802

Aeruginosin 89a

Structural Information

Molecular Formula
C30H45ClN6O10S
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N[C@H]3CCCN(C3O)C(=N)N)O)NC(=O)[C@@H](CC4=CC(=C(C=C4)OS(=O)(=O)O)Cl)O
InChI
InChI=1S/C30H45ClN6O10S/c1-15(2)10-21(35-27(41)24(39)12-16-5-8-25(19(31)11-16)47-48(44,45)46)29(43)37-22-14-18(38)7-6-17(22)13-23(37)26(40)34-20-4-3-9-36(28(20)42)30(32)33/h5,8,11,15,17-18,20-24,28,38-39,42H,3-4,6-7,9-10,12-14H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)(H,44,45,46)/t17-,18+,20-,21+,22-,23-,24+,28?/m0/s1
InChIKey
HGPSINCIELURHW-OGHGMSAWSA-N
Compound name
[4-[(2R)-3-[[(2R)-1-[(2S,3aS,6R,7aS)-2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.2606 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.26788 233.1
[M+Na]+ 739.24982 235.7
[M-H]- 715.25332 231.4
[M+NH4]+ 734.29442 235.0
[M+K]+ 755.22376 232.2
[M+H-H2O]+ 699.25786 214.2
[M+HCOO]- 761.25880 236.5
[M+CH3COO]- 775.27445 240.3
[M+Na-2H]- 737.23527 257.2
[M]+ 716.26005 258.3
[M]- 716.26115 258.3
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.