CID 146684801

Aeruginosin 766

Structural Information

Molecular Formula
C35H54N6O13
SMILES
CC(C)CC(C(=O)N1C2CC(C(CC2CC1C(=O)NCCCCN=C(N)N)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)NC(=O)C(CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C35H54N6O13/c1-16(2)11-20(40-31(49)24(44)12-17-5-7-19(42)8-6-17)32(50)41-21-15-25(53-34-28(47)26(45)27(46)29(54-34)33(51)52)23(43)14-18(21)13-22(41)30(48)38-9-3-4-10-39-35(36)37/h5-8,16,18,20-29,34,42-47H,3-4,9-15H2,1-2H3,(H,38,48)(H,40,49)(H,51,52)(H4,36,37,39)
InChIKey
YFSWUYQJNLOZQP-UHFFFAOYSA-N
Compound name
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.3749 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.38218 268.4
[M+Na]+ 789.36412 266.2
[M-H]- 765.36762 267.3
[M+NH4]+ 784.40872 269.0
[M+K]+ 805.33806 269.0
[M+H-H2O]+ 749.37216 250.6
[M+HCOO]- 811.37310 269.8
[M+CH3COO]- 825.38875 272.8
[M+Na-2H]- 787.34957 297.5
[M]+ 766.37435 288.8
[M]- 766.37545 288.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.