CID 71452508

Aeruginosin ge730

Structural Information

Molecular Formula
C29H44Br2N6O6
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)Br)O
InChI
InChI=1S/C29H44Br2N6O6/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
HLHFYIIZYTUCEC-GPSFYHMWSA-N
Compound name
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-1-[(2R,3S)-2-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-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

730.1689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.17618 238.3
[M+Na]+ 753.15812 234.5
[M-H]- 729.16162 240.1
[M+NH4]+ 748.20272 239.6
[M+K]+ 769.13206 220.1
[M+H-H2O]+ 713.16616 238.6
[M+HCOO]- 775.16710 240.4
[M+CH3COO]- 789.18275 274.8
[M+Na-2H]- 751.14357 285.7
[M]+ 730.16835 263.6
[M]- 730.16945 263.6
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.