CID 71459739

Aeruginosin ge766

Structural Information

Molecular Formula
C29H44BrClN6O9S
SMILES
CC[C@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC(=C(C(=C3)Br)O)Cl)O
InChI
InChI=1S/C29H44BrClN6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChIKey
WGFZRUTWFMYTPD-GPSFYHMWSA-N
Compound name
[(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

766.1763 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.18358 243.1
[M+Na]+ 789.16552 246.3
[M-H]- 765.16902 243.2
[M+NH4]+ 784.21012 245.7
[M+K]+ 805.13946 243.4
[M+H-H2O]+ 749.17356 226.5
[M+HCOO]- 811.17450 247.0
[M+CH3COO]- 825.19015 286.5
[M+Na-2H]- 787.15097 269.2
[M]+ 766.17575 269.3
[M]- 766.17685 269.3
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.