CID 146684445

Aeruginosin bh462b

Structural Information

Molecular Formula
C24H34N2O7
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C24H34N2O7/c1-13(2)9-18(25-22(30)21(29)10-14-3-6-16(27)7-4-14)23(31)26-19-12-17(28)8-5-15(19)11-20(26)24(32)33/h3-4,6-7,13,15,17-21,27-29H,5,8-12H2,1-2H3,(H,25,30)(H,32,33)/t15-,17+,18+,19-,20-,21-/m0/s1
InChIKey
RZEDBNMSYNLPLK-FYLZZASKSA-N
Compound name
(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2366 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.24388 208.2
[M+Na]+ 485.22582 206.3
[M-H]- 461.22932 207.3
[M+NH4]+ 480.27042 213.9
[M+K]+ 501.19976 204.7
[M+H-H2O]+ 445.23386 201.4
[M+HCOO]- 507.23480 213.3
[M+CH3COO]- 521.25045 232.2
[M+Na-2H]- 483.21127 198.7
[M]+ 462.23605 203.0
[M]- 462.23715 203.0
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.