CID 146684798

Aeruginosin 848

Structural Information

Molecular Formula
C41H64N6O13
SMILES
CCCCCC(=O)OC1CC2CC(N(C2CC1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)O)C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C41H64N6O13/c1-4-5-7-14-31(49)58-29-20-24-19-27(36(53)44-15-10-11-16-45-41(42)43)47(26(24)21-30(29)59-40-34(52)32(50)33(51)35(60-40)39(56)57)38(55)25(17-22(2)3)46-37(54)28(48)18-23-12-8-6-9-13-23/h6,8-9,12-13,22,24-30,32-35,40,48,50-52H,4-5,7,10-11,14-21H2,1-3H3,(H,44,53)(H,46,54)(H,56,57)(H4,42,43,45)
InChIKey
SCMZCDOVEOBXKC-UHFFFAOYSA-N
Compound name
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-hexanoyloxy-1-[2-[(2-hydroxy-3-phenylpropanoyl)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

848.4531 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.46038 286.5
[M+Na]+ 871.44232 284.0
[M-H]- 847.44582 286.4
[M+NH4]+ 866.48692 287.2
[M+K]+ 887.41626 284.7
[M+H-H2O]+ 831.45036 267.5
[M+HCOO]- 893.45130 287.5
[M+CH3COO]- 907.46695 290.1
[M+Na-2H]- 869.42777 316.1
[M]+ 848.45255 309.1
[M]- 848.45365 309.1
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.