CID 164511635

Aeruginosin 596b

Structural Information

Molecular Formula
C34H52Cl2N6O13S
SMILES
CCCC(C(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)Cl)NC(=O)C(CC3=CC(=C(C=C3)O)Cl)O)OC4C(C(C(CO4)O)OS(=O)(=O)O)O
InChI
InChI=1S/C34H52Cl2N6O13S/c1-2-5-26(54-33-28(46)29(25(45)16-53-33)55-56(50,51)52)27(41-31(48)24(44)13-17-6-9-23(43)20(36)12-17)32(49)42-21-15-19(35)8-7-18(21)14-22(42)30(47)39-10-3-4-11-40-34(37)38/h6,9,12,18-19,21-22,24-29,33,43-46H,2-5,7-8,10-11,13-16H2,1H3,(H,39,47)(H,41,48)(H4,37,38,40)(H,50,51,52)
InChIKey
FWJMSRYQGHJHJZ-UHFFFAOYSA-N
Compound name
[2-[1-[6-chloro-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-[[3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-1-oxohexan-3-yl]oxy-3,5-dihydroxyoxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.269 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.27628 246.5
[M+Na]+ 877.25822 247.7
[M-H]- 853.26172 246.5
[M+NH4]+ 872.30282 248.6
[M+K]+ 893.23216 247.6
[M+H-H2O]+ 837.26626 230.8
[M+HCOO]- 899.26720 249.8
[M+CH3COO]- 913.28285 253.3
[M+Na-2H]- 875.24367 277.0
[M]+ 854.26845 270.3
[M]- 854.26955 270.3
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.