CID 146684971

Aeruginosin 736

Structural Information

Molecular Formula
C35H56N6O11
SMILES
CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C(CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C35H56N6O11/c1-18(2)13-23(40-32(49)26(44)14-19-5-8-21(43)9-6-19)33(50)41-24-16-22(51-34-30(47)29(46)28(45)27(17-42)52-34)10-7-20(24)15-25(41)31(48)38-11-3-4-12-39-35(36)37/h5-6,8-9,18,20,22-30,34,42-47H,3-4,7,10-17H2,1-2H3,(H,38,48)(H,40,49)(H4,36,37,39)
InChIKey
TXGSALMCYNQFOW-UHFFFAOYSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

736.4007 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.40798 265.2
[M+Na]+ 759.38992 264.0
[M-H]- 735.39342 263.1
[M+NH4]+ 754.43452 266.0
[M+K]+ 775.36386 266.6
[M+H-H2O]+ 719.39796 247.3
[M+HCOO]- 781.39890 266.8
[M+CH3COO]- 795.41455 269.9
[M+Na-2H]- 757.37537 293.7
[M]+ 736.40015 286.4
[M]- 736.40125 286.4
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.