CID 146683743

Aeruginosin nal4

Structural Information

Molecular Formula
C37H58N6O10
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)C=O
InChI
InChI=1S/C37H58N6O10/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/h10-11,13-14,20,23-24,26-30,32-33,36,45-46,48-49H,2-9,12,15-19,21H2,1H3,(H,41,50)(H,42,47)(H4,38,39,40)/t23-,24?,26?,27-,28-,29-,30?,32?,33?,36?/m0/s1
InChIKey
KCMPXGXUUZANFE-FAQOGLRESA-N
Compound name
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-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

746.42145 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.42873 270.0
[M+Na]+ 769.41067 269.9
[M-H]- 745.41417 268.5
[M+NH4]+ 764.45527 271.2
[M+K]+ 785.38461 274.9
[M+H-H2O]+ 729.41871 251.9
[M+HCOO]- 791.41965 271.8
[M+CH3COO]- 805.43530 274.8
[M+Na-2H]- 767.39612 293.6
[M]+ 746.42090 290.4
[M]- 746.42200 290.4
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.