CID 139589701

Biseokeaniamide c

Structural Information

Molecular Formula
C41H63N7O6S
SMILES
CCCC(=O)N[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/C41H63N7O6S/c1-11-16-33(49)44-35(27(4)5)40(53)48-21-15-19-31(48)39(52)46(9)32(24-29-17-13-12-14-18-29)37(50)43-30(23-26(2)3)38(51)47(10)36(28(6)7)41(54)45(8)25-34-42-20-22-55-34/h12-14,17-18,20,22,26-28,30-32,35-36H,11,15-16,19,21,23-25H2,1-10H3,(H,43,50)(H,44,49)/t30-,31-,32-,35-,36-/m0/s1
InChIKey
YUSHRJINPQIDME-XGQIDOAOSA-N
Compound name
(2S)-1-[(2S)-2-(butanoylamino)-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

1
References

0
Patents

781.45605 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.46333 285.1
[M+Na]+ 804.44527 276.3
[M-H]- 780.44877 289.3
[M+NH4]+ 799.48987 299.8
[M+K]+ 820.41921 279.1
[M+H-H2O]+ 764.45331 276.5
[M+HCOO]- 826.45425 255.3
[M+CH3COO]- 840.46990 310.5
[M+Na-2H]- 802.43072 299.9
[M]+ 781.45550 325.6
[M]- 781.45660 325.6
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.