CID 146683742

Aeruginosin nol6

Structural Information

Molecular Formula
C37H60N6O10
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)OC4C(C(C(O4)CO)O)O)C(=O)NC(CCCN=C(N)N)CO
InChI
InChI=1S/C37H60N6O10/c1-2-3-4-5-6-9-31(47)42-27(17-22-10-13-25(46)14-11-22)35(51)43-28-19-26(52-36-33(49)32(48)30(21-45)53-36)15-12-23(28)18-29(43)34(50)41-24(20-44)8-7-16-40-37(38)39/h10-11,13-14,23-24,26-30,32-33,36,44-46,48-49H,2-9,12,15-21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29-,30?,32?,33?,36?/m0/s1
InChIKey
CPAIOLGWYVYZPF-FAQOGLRESA-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)-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

748.4371 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.44438 270.4
[M+Na]+ 771.42632 270.3
[M-H]- 747.42982 268.7
[M+NH4]+ 766.47092 271.6
[M+K]+ 787.40026 276.0
[M+H-H2O]+ 731.43436 252.2
[M+HCOO]- 793.43530 272.2
[M+CH3COO]- 807.45095 275.1
[M+Na-2H]- 769.41177 294.2
[M]+ 748.43655 290.5
[M]- 748.43765 290.5
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.