CID 71452509

Aeruginosin ge686

Structural Information

Molecular Formula
C29H44BrClN6O6
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)O)NC(=O)[C@@H](CC3=CC(=C(C(=C3)Br)O)Cl)O
InChI
InChI=1S/C29H44BrClN6O6/c1-3-15(2)24(36-27(42)23(39)12-16-10-19(30)25(40)20(31)11-16)28(43)37-21-14-18(38)7-6-17(21)13-22(37)26(41)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-40H,3-9,12-14H2,1-2H3,(H,34,41)(H,36,42)(H4,32,33,35)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChIKey
NONLYEHCSKGAFP-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]-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

686.2194 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.22668 248.7
[M+Na]+ 709.20862 246.6
[M-H]- 685.21212 251.1
[M+NH4]+ 704.25322 250.4
[M+K]+ 725.18256 236.0
[M+H-H2O]+ 669.21666 244.8
[M+HCOO]- 731.21760 250.9
[M+CH3COO]- 745.23325 278.0
[M+Na-2H]- 707.19407 265.4
[M]+ 686.21885 262.0
[M]- 686.21995 262.0
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.