CID 146683744

Aeruginosin nol5

Structural Information

Molecular Formula
C35H56N6O10
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@@H](C[C@H]3[C@@H]2CC(CC3)OC4C(C(C(O4)CO)O)O)C(=O)NC(CCCN=C(N)N)CO
InChI
InChI=1S/C35H56N6O10/c1-2-3-4-7-29(45)40-25(15-20-8-11-23(44)12-9-20)33(49)41-26-17-24(50-34-31(47)30(46)28(19-43)51-34)13-10-21(26)16-27(41)32(48)39-22(18-42)6-5-14-38-35(36)37/h8-9,11-12,21-22,24-28,30-31,34,42-44,46-47H,2-7,10,13-19H2,1H3,(H,39,48)(H,40,45)(H4,36,37,38)/t21-,22?,24?,25-,26-,27-,28?,30?,31?,34?/m0/s1
InChIKey
NCDCOQKFTYCKNK-STPCJELOSA-N
Compound name
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-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

720.40576 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.41304 264.6
[M+Na]+ 743.39498 264.5
[M-H]- 719.39848 262.8
[M+NH4]+ 738.43958 265.8
[M+K]+ 759.36892 270.4
[M+H-H2O]+ 703.40302 246.6
[M+HCOO]- 765.40396 266.5
[M+CH3COO]- 779.41961 269.6
[M+Na-2H]- 741.38043 288.3
[M]+ 720.40521 284.7
[M]- 720.40631 284.7
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.