CID 484212

(2s)-2-[[methyl(2-quinolylmethyl)carbamoyl]amino]-n-[(1s)-1-[(2r,3s)-3-[(1s)-1-[[(2s)-2-[[methyl(2-quinolylmethyl)carbamoyl]amino]butanoyl]amino]-2-(2-naphthyl)ethyl]oxiran-2-yl]-2-(2-naphthyl)ethyl]butanamide

Structural Information

Molecular Formula
C58H60N8O5
SMILES
CC[C@@H](C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)[C@H]3[C@H](O3)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CC)NC(=O)N(C)CC6=NC7=CC=CC=C7C=C6)NC(=O)N(C)CC8=NC9=CC=CC=C9C=C8
InChI
InChI=1S/C58H60N8O5/c1-5-47(63-57(69)65(3)35-45-29-27-41-17-11-13-21-49(41)59-45)55(67)61-51(33-37-23-25-39-15-7-9-19-43(39)31-37)53-54(71-53)52(34-38-24-26-40-16-8-10-20-44(40)32-38)62-56(68)48(6-2)64-58(70)66(4)36-46-30-28-42-18-12-14-22-50(42)60-46/h7-32,47-48,51-54H,5-6,33-36H2,1-4H3,(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t47-,48-,51-,52-,53-,54+/m0/s1
InChIKey
FNEHUHXAJBCCJG-OCGPBAIASA-N
Compound name
(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]-N-[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-2-[[methyl(quinolin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-2-naphthalen-2-ylethyl]oxiran-2-yl]-2-naphthalen-2-ylethyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

948.4687 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.47598 270.2
[M+Na]+ 971.45792 280.3
[M-H]- 947.46142 275.5
[M+NH4]+ 966.50252 277.0
[M+K]+ 987.43186 269.0
[M+H-H2O]+ 931.46596 248.8
[M+HCOO]- 993.46690 277.6
[M+CH3COO]- 1007.4826 280.0
[M+Na-2H]- 969.44337 301.7
[M]+ 948.46815 325.8
[M]- 948.46925 325.8
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.