CID 10327288

Aeruginosin 98-a

Structural Information

Molecular Formula
C29H45ClN6O9S
SMILES
CC[C@@H](C)[C@H](C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)C(CC3=CC(=C(C=C3)O)Cl)O
InChI
InChI=1S/C29H45ClN6O9S/c1-3-16(2)25(35-27(40)24(38)13-17-6-9-23(37)20(30)12-17)28(41)36-21-15-19(45-46(42,43)44)8-7-18(21)14-22(36)26(39)33-10-4-5-11-34-29(31)32/h6,9,12,16,18-19,21-22,24-25,37-38H,3-5,7-8,10-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t16-,18?,19?,21?,22?,24?,25-/m1/s1
InChIKey
LNRXFFGKAKWQCV-DJKRDFIDSA-N
Compound name
[1-[(2R,3R)-2-[[3-(3-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

0
References

1
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

patents stripe