CID 10009777

Aeruginosin 103-a

Structural Information

Molecular Formula
C35H48N6O8
SMILES
CCO[C@@H]1[C@H](CCCN1C(=N)N)NC(=O)C2CC3CCC(CC3N2C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=C(C=C5)O)O)O
InChI
InChI=1S/C35H48N6O8/c1-2-49-34-26(4-3-15-40(34)35(36)37)38-31(46)29-18-22-9-14-25(44)19-28(22)41(29)33(48)27(16-20-5-10-23(42)11-6-20)39-32(47)30(45)17-21-7-12-24(43)13-8-21/h5-8,10-13,22,25-30,34,42-45H,2-4,9,14-19H2,1H3,(H3,36,37)(H,38,46)(H,39,47)/t22?,25?,26-,27+,28?,29?,30+,34+/m0/s1
InChIKey
ZHFMOYWZDUNUOY-IQYNOVPGSA-N
Compound name
N-[(2R,3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-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

2
References

0
Patents

680.35333 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.36061 249.8
[M+Na]+ 703.34255 252.1
[M-H]- 679.34605 246.8
[M+NH4]+ 698.38715 251.1
[M+K]+ 719.31649 249.9
[M+H-H2O]+ 663.35059 228.4
[M+HCOO]- 725.35153 252.4
[M+CH3COO]- 739.36718 255.8
[M+Na-2H]- 701.32800 272.3
[M]+ 680.35278 274.5
[M]- 680.35388 274.5
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.