CID 146684799

Aeruginosin 822

Structural Information

Molecular Formula
C39H62N6O13
SMILES
CCCC(=O)OC1CC2CC(N(C2CC1OC3C(C(C(C(O3)CO)O)O)O)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C39H62N6O13/c1-4-7-31(49)56-28-17-22-16-26(35(53)42-12-5-6-13-43-39(40)41)45(25(22)18-29(28)57-38-34(52)33(51)32(50)30(19-46)58-38)37(55)24(14-20(2)3)44-36(54)27(48)15-21-8-10-23(47)11-9-21/h8-11,20,22,24-30,32-34,38,46-48,50-52H,4-7,12-19H2,1-3H3,(H,42,53)(H,44,54)(H4,40,41,43)
InChIKey
HQWLBDUIMYDJHD-UHFFFAOYSA-N
Compound name
[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4375 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.44478 281.1
[M+Na]+ 845.42672 279.1
[M-H]- 821.43022 280.2
[M+NH4]+ 840.47132 281.7
[M+K]+ 861.40066 280.6
[M+H-H2O]+ 805.43476 262.9
[M+HCOO]- 867.43570 282.2
[M+CH3COO]- 881.45135 284.9
[M+Na-2H]- 843.41217 310.4
[M]+ 822.43695 301.8
[M]- 822.43805 301.8
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.