CID 146684710

Aeruginosin 670

Structural Information

Molecular Formula
C30H44Cl2N6O7
SMILES
CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NC3CCCN(C3O)C(=N)N)O)NC(=O)C(CC4=CC(=C(C(=C4)Cl)O)Cl)O
InChI
InChI=1S/C30H44Cl2N6O7/c1-14(2)8-21(36-27(43)24(40)11-15-9-18(31)25(41)19(32)10-15)29(45)38-22-13-17(39)6-5-16(22)12-23(38)26(42)35-20-4-3-7-37(28(20)44)30(33)34/h9-10,14,16-17,20-24,28,39-41,44H,3-8,11-13H2,1-2H3,(H3,33,34)(H,35,42)(H,36,43)
InChIKey
BWARWHZEWXIALB-UHFFFAOYSA-N
Compound name
N-(1-carbamimidoyl-2-hydroxypiperidin-3-yl)-1-[2-[[3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.26483 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.27211 219.5
[M+Na]+ 693.25405 221.7
[M-H]- 669.25755 217.0
[M+NH4]+ 688.29865 221.2
[M+K]+ 709.22799 219.7
[M+H-H2O]+ 653.26209 201.0
[M+HCOO]- 715.26303 223.1
[M+CH3COO]- 729.27868 278.0
[M+Na-2H]- 691.23950 245.8
[M]+ 670.26428 243.1
[M]- 670.26538 243.1
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.