CID 146683741

Aeruginosin nol7

Structural Information

Molecular Formula
C39H64N6O10
SMILES
CCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@H]3CC(CC[C@H]3CC2C(=O)NC(CCCN=C(N)N)CO)OC4C(C(C(O4)CO)O)O
InChI
InChI=1S/C39H64N6O10/c1-2-3-4-5-6-7-8-11-33(49)44-29(19-24-12-15-27(48)16-13-24)37(53)45-30-21-28(54-38-35(51)34(50)32(23-47)55-38)17-14-25(30)20-31(45)36(52)43-26(22-46)10-9-18-42-39(40)41/h12-13,15-16,25-26,28-32,34-35,38,46-48,50-51H,2-11,14,17-23H2,1H3,(H,43,52)(H,44,49)(H4,40,41,42)/t25-,26?,28?,29-,30-,31?,32?,34?,35?,38?/m0/s1
InChIKey
NABUGTAZUYSAPR-MIZMQUSVSA-N
Compound name
(3aS,7aS)-1-[(2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoyl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-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

776.4684 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.47568 276.2
[M+Na]+ 799.45762 276.1
[M-H]- 775.46112 274.5
[M+NH4]+ 794.50222 277.3
[M+K]+ 815.43156 281.5
[M+H-H2O]+ 759.46566 257.9
[M+HCOO]- 821.46660 277.8
[M+CH3COO]- 835.48225 280.6
[M+Na-2H]- 797.44307 300.2
[M]+ 776.46785 296.3
[M]- 776.46895 296.3
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.