CID 146684970

Aeruginosin 752

Structural Information

Molecular Formula
C35H56N6O12
SMILES
CC(C)CC(C(=O)N1C2CC(C(CC2CC1C(=O)NCCCCN=C(N)N)O)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C(CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C35H56N6O12/c1-17(2)11-21(40-32(50)25(45)12-18-5-7-20(43)8-6-18)33(51)41-22-15-26(52-34-30(48)29(47)28(46)27(16-42)53-34)24(44)14-19(22)13-23(41)31(49)38-9-3-4-10-39-35(36)37/h5-8,17,19,21-30,34,42-48H,3-4,9-16H2,1-2H3,(H,38,49)(H,40,50)(H4,36,37,39)
InChIKey
FJTRLBMZPVQPHE-UHFFFAOYSA-N
Compound name
N-[4-(diaminomethylideneamino)butyl]-5-hydroxy-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

752.3956 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.40288 266.8
[M+Na]+ 775.38482 265.3
[M-H]- 751.38832 264.7
[M+NH4]+ 770.42942 267.4
[M+K]+ 791.35876 268.2
[M+H-H2O]+ 735.39286 249.2
[M+HCOO]- 797.39380 268.2
[M+CH3COO]- 811.40945 271.2
[M+Na-2H]- 773.37027 295.5
[M]+ 752.39505 286.6
[M]- 752.39615 286.6
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.