CID 146683772

Aeruginosin kb676

Structural Information

Molecular Formula
C37H52N6O6
SMILES
CC(=CCN(CCCCNC(=O)[C@@H]1C[C@@H]2CC[C@@H](C[C@@H]2N1C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)O)C(=N)N)C
InChI
InChI=1S/C37H52N6O6/c1-24(2)16-19-42(37(38)39)18-7-6-17-40-34(47)32-22-27-12-15-29(45)23-31(27)43(32)36(49)30(20-25-8-4-3-5-9-25)41-35(48)33(46)21-26-10-13-28(44)14-11-26/h3-5,8-11,13-14,16,27,29-33,44-46H,6-7,12,15,17-23H2,1-2H3,(H3,38,39)(H,40,47)(H,41,48)/t27-,29-,30+,31-,32-,33+/m0/s1
InChIKey
VUIOUJILJQINJJ-VDVPGJEISA-N
Compound name
(2S,3aS,6S,7aS)-N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-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

676.39484 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.40212 255.6
[M+Na]+ 699.38406 258.5
[M-H]- 675.38756 256.0
[M+NH4]+ 694.42866 258.5
[M+K]+ 715.35800 256.3
[M+H-H2O]+ 659.39210 245.9
[M+HCOO]- 721.39304 259.4
[M+CH3COO]- 735.40869 287.4
[M+Na-2H]- 697.36951 283.1
[M]+ 676.39429 289.2
[M]- 676.39539 289.2
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.