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,3R,4S,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

literature stripe

Patent stripe

patents stripe