CID 146684797

Aeruginosin 850

Structural Information

Molecular Formula
C41H66N6O13
SMILES
CCCCCC(=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/C41H66N6O13/c1-4-5-6-9-33(51)58-30-19-24-18-28(37(55)44-14-7-8-15-45-41(42)43)47(27(24)20-31(30)59-40-36(54)35(53)34(52)32(21-48)60-40)39(57)26(16-22(2)3)46-38(56)29(50)17-23-10-12-25(49)13-11-23/h10-13,22,24,26-32,34-36,40,48-50,52-54H,4-9,14-21H2,1-3H3,(H,44,55)(H,46,56)(H4,42,43,45)
InChIKey
RNJJAHMIEZTNON-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] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.4688 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.47608 286.7
[M+Na]+ 873.45802 284.8
[M-H]- 849.46152 285.9
[M+NH4]+ 868.50262 287.3
[M+K]+ 889.43196 285.9
[M+H-H2O]+ 833.46606 268.4
[M+HCOO]- 895.46700 287.7
[M+CH3COO]- 909.48265 290.3
[M+Na-2H]- 871.44347 316.2
[M]+ 850.46825 307.4
[M]- 850.46935 307.4
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.