CID 146683745

Aeruginosin nol4

Structural Information

Molecular Formula
C32H52N6O6
SMILES
CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@@H](C[C@H]3[C@@H]2CC(CC3)O)C(=O)NC(CCCN=C(N)N)CO
InChI
InChI=1S/C32H52N6O6/c1-2-3-4-5-6-9-29(42)37-26(17-21-10-13-24(40)14-11-21)31(44)38-27-19-25(41)15-12-22(27)18-28(38)30(43)36-23(20-39)8-7-16-35-32(33)34/h10-11,13-14,22-23,25-28,39-41H,2-9,12,15-20H2,1H3,(H,36,43)(H,37,42)(H4,33,34,35)/t22-,23?,25?,26-,27-,28-/m0/s1
InChIKey
BTNHSCQRIDKKCL-NOSOXJMZSA-N
Compound name
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)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

616.39484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.40212 244.6
[M+Na]+ 639.38406 236.9
[M-H]- 615.38756 243.8
[M+NH4]+ 634.42866 243.6
[M+K]+ 655.35800 235.8
[M+H-H2O]+ 599.39210 235.0
[M+HCOO]- 661.39304 253.1
[M+CH3COO]- 675.40869 276.3
[M+Na-2H]- 637.36951 234.2
[M]+ 616.39429 238.8
[M]- 616.39539 238.8
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.