CID 461256

Schembl29648511

Structural Information

Molecular Formula
C40H50N8O6
SMILES
CC1=CN=C(C=N1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC=C(N=C4)C)O)O
InChI
InChI=1S/C40H50N8O6/c1-23(2)33(47-37(51)31-21-41-25(5)19-43-31)39(53)45-29(17-27-13-9-7-10-14-27)35(49)36(50)30(18-28-15-11-8-12-16-28)46-40(54)34(24(3)4)48-38(52)32-22-42-26(6)20-44-32/h7-16,19-24,29-30,33-36,49-50H,17-18H2,1-6H3,(H,45,53)(H,46,54)(H,47,51)(H,48,52)/t29-,30-,33-,34-,35-,36+/m0/s1
InChIKey
GSLSDKNPTBYLIU-FHXKLYPVSA-N
Compound name
N-[(2S)-1-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(5-methylpyrazine-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-methylpyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

738.3853 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.39258 259.2
[M+Na]+ 761.37452 263.4
[M-H]- 737.37802 259.6
[M+NH4]+ 756.41912 262.1
[M+K]+ 777.34846 249.0
[M+H-H2O]+ 721.38256 234.5
[M+HCOO]- 783.38350 263.0
[M+CH3COO]- 797.39915 294.8
[M+Na-2H]- 759.35997 283.0
[M]+ 738.38475 304.6
[M]- 738.38585 304.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.