CID 73603913

Aeruginosin da688

Structural Information

Molecular Formula
C29H45ClN6O9S
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)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Cl)O
InChI
InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1
InChIKey
QINSXEZKRIOXRD-JDAMQYKPSA-N
Compound name
[(2S,3aS,6R,7aS)-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-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

688.26575 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.27303 231.8
[M+Na]+ 711.25497 235.0
[M-H]- 687.25847 231.7
[M+NH4]+ 706.29957 234.6
[M+K]+ 727.22891 232.6
[M+H-H2O]+ 671.26301 213.8
[M+HCOO]- 733.26395 236.1
[M+CH3COO]- 747.27960 282.7
[M+Na-2H]- 709.24042 259.3
[M]+ 688.26520 260.7
[M]- 688.26630 260.7
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.