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]+ 681.360606 249.8
[M+Na]+ 703.342548 252.1
[M-H]- 679.346054 246.8
[M+NH4]+ 698.387153 251.1
[M+K]+ 719.316488 249.9
[M+H-H2O]+ 663.350590 228.4
[M+HCOO]- 725.351531 252.4
[M+CH3COO]- 739.367181 255.8
[M+Na-2H]- 701.327996 272.3
[M]+ 680.35278142 274.5
[M]- 680.35387858 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.