CID 137628581

Biseokeaniamide a

Structural Information

Molecular Formula
C42H65N7O6S
SMILES
CCCC(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC3=NC=CS3
InChI
InChI=1S/C42H65N7O6S/c1-12-17-35(50)47(10)37(29(6)7)42(55)49-22-16-20-32(49)40(53)46(9)33(25-30-18-14-13-15-19-30)38(51)44-31(24-27(2)3)39(52)48(11)36(28(4)5)41(54)45(8)26-34-43-21-23-56-34/h13-15,18-19,21,23,27-29,31-33,36-37H,12,16-17,20,22,24-26H2,1-11H3,(H,44,51)/t31-,32-,33-,36-,37-/m0/s1
InChIKey
XNASEKUWNLNRSN-LMUGUXCZSA-N
Compound name
(2S)-1-[(2S)-2-[butanoyl(methyl)amino]-3-methylbutanoyl]-N-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

795.4717 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.47898 274.8
[M+Na]+ 818.46092 304.2
[M-H]- 794.46442 294.2
[M+NH4]+ 813.50552 306.8
[M+K]+ 834.43486 297.9
[M+H-H2O]+ 778.46896 279.4
[M+HCOO]- 840.46990 258.0
[M+CH3COO]- 854.48555 315.0
[M+Na-2H]- 816.44637 302.6
[M]+ 795.47115 274.9
[M]- 795.47225 274.9
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.