CID 3011038

(2s)-n-[(1s,2r,3r,4s)-1-benzyl-2,3-dihydroxy-4-[[(2s)-2-isopropyl-4-[methyl(2-pyridylmethyl)amino]-4-oxo-butanoyl]amino]-5-phenyl-pentyl]-2-isopropyl-n'-methyl-n'-(2-pyridylmethyl)butanediamide

Structural Information

Molecular Formula
C46H60N6O6
SMILES
CC(C)[C@H](CC(=O)N(C)CC1=CC=CC=N1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC(=O)N(C)CC4=CC=CC=N4)C(C)C)O)O
InChI
InChI=1S/C46H60N6O6/c1-31(2)37(27-41(53)51(5)29-35-21-13-15-23-47-35)45(57)49-39(25-33-17-9-7-10-18-33)43(55)44(56)40(26-34-19-11-8-12-20-34)50-46(58)38(32(3)4)28-42(54)52(6)30-36-22-14-16-24-48-36/h7-24,31-32,37-40,43-44,55-56H,25-30H2,1-6H3,(H,49,57)(H,50,58)/t37-,38-,39-,40-,43+,44+/m0/s1
InChIKey
UASJPMKKCOPTRQ-HGQKMWNXSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-N'-methyl-2-propan-2-yl-N'-(pyridin-2-ylmethyl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.45746 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.46474 277.6
[M+Na]+ 815.44668 264.5
[M-H]- 791.45018 282.9
[M+NH4]+ 810.49128 265.1
[M+K]+ 831.42062 267.8
[M+H-H2O]+ 775.45472 264.4
[M+HCOO]- 837.45566 283.6
[M+CH3COO]- 851.47131 306.9
[M+Na-2H]- 813.43213 303.9
[M]+ 792.45691 277.7
[M]- 792.45801 277.7
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.