CID 71726250

Aeruginosin in652

Structural Information

Molecular Formula
C29H45BrN6O6
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Br)O
InChI
InChI=1S/C29H45BrN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1
InChIKey
HVTUJLWYHRJFCH-JDAMQYKPSA-N
Compound name
(2S,3aS,6R,7aS)-1-[(2R)-2-[[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2584 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.26568 242.3
[M+Na]+ 675.24762 238.3
[M-H]- 651.25112 244.0
[M+NH4]+ 670.29222 243.8
[M+K]+ 691.22156 229.1
[M+H-H2O]+ 635.25566 236.9
[M+HCOO]- 697.25660 248.2
[M+CH3COO]- 711.27225 273.9
[M+Na-2H]- 673.23307 272.9
[M]+ 652.25785 252.6
[M]- 652.25895 252.6
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.