CID 6474665

N-[(1s,3s)-1-benzyl-2-hydroxy-3-[[3-methyl-2-[[(e)-3-(3-pyridyl)prop-2-enoyl]amino]butanoyl]amino]-4-phenyl-butyl]-3-methyl-2-[[(e)-3-(3-pyridyl)prop-2-enoyl]amino]butanamide

Structural Information

Molecular Formula
C43H50N6O5
SMILES
CC(C(NC(=O)/C=C/C1=CN=CC=C1)C(=O)N[C@H](C(O)[C@@H](NC(=O)C(NC(=O)/C=C/C2=CN=CC=C2)C(C)C)CC3=CC=CC=C3)CC4=CC=CC=C4)C
InChI
InChI=1S/C43H50N6O5/c1-29(2)39(48-37(50)21-19-33-17-11-23-44-27-33)42(53)46-35(25-31-13-7-5-8-14-31)41(52)36(26-32-15-9-6-10-16-32)47-43(54)40(30(3)4)49-38(51)22-20-34-18-12-24-45-28-34/h5-24,27-30,35-36,39-41,52H,25-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/b21-19+,22-20+/t35-,36-,39?,40?,41?/m0/s1
InChIKey
CTEIKHWGBFKWFC-QMVKTCSJSA-N
Compound name
N-[(2S,4S)-3-hydroxy-4-[[3-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoyl]amino]-1,5-diphenylpentan-2-yl]-3-methyl-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.3843 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.39158 267.6
[M+Na]+ 753.37352 256.9
[M-H]- 729.37702 272.1
[M+NH4]+ 748.41812 256.9
[M+K]+ 769.34746 255.2
[M+H-H2O]+ 713.38156 253.9
[M+HCOO]- 775.38250 275.8
[M+CH3COO]- 789.39815 291.9
[M+Na-2H]- 751.35897 260.1
[M]+ 730.38375 263.5
[M]- 730.38485 263.5
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.