CID 132491096

Aeruginosamide b

Structural Information

Molecular Formula
C32H38N4O4S
SMILES
CC(C)(C=C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C4=NC(=CS4)C(=O)OC
InChI
InChI=1S/C32H38N4O4S/c1-5-32(2,3)35-24(19-22-13-8-6-9-14-22)28(37)33-25(20-23-15-10-7-11-16-23)30(38)36-18-12-17-27(36)29-34-26(21-41-29)31(39)40-4/h5-11,13-16,21,24-25,27,35H,1,12,17-20H2,2-4H3,(H,33,37)/t24-,25-,27-/m0/s1
InChIKey
JQFBTQXBHCKSHR-KLJDGLGGSA-N
Compound name
methyl 2-[(2S)-1-[(2S)-2-[[(2S)-2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.26135 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.268626 239.1
[M+Na]+ 597.250568 237.2
[M-H]- 573.254074 248.2
[M+NH4]+ 592.295173 242.1
[M+K]+ 613.224508 233.4
[M+H-H2O]+ 557.258610 229.4
[M+HCOO]- 619.259551 248.6
[M+CH3COO]- 633.275201 255.8
[M+Na-2H]- 595.236016 231.7
[M]+ 574.26080142 240.3
[M]- 574.26189858 240.3
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.