CID 6481504

Bdbm9716

Structural Information

Molecular Formula
C36H50N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C36H50N6O8/c1-6-10-26(40-33(46)28-13-9-16-42(28)35(48)30(22(4)5)41-36(49)50-20-21(2)3)31(44)34(47)38-19-29(43)39-27(32(37)45)18-23-14-15-24-11-7-8-12-25(24)17-23/h7-8,11-12,14-15,17,21-22,26-28,30H,6,9-10,13,16,18-20H2,1-5H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,46)(H,41,49)/t26?,27-,28-,30-/m0/s1
InChIKey
YCKPKQXRQQMHGW-NLDQBLENSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.369 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.37628 257.6
[M+Na]+ 717.35822 258.6
[M-H]- 693.36172 260.9
[M+NH4]+ 712.40282 260.6
[M+K]+ 733.33216 254.2
[M+H-H2O]+ 677.36626 236.0
[M+HCOO]- 739.36720 261.5
[M+CH3COO]- 753.38285 293.3
[M+Na-2H]- 715.34367 286.3
[M]+ 694.36845 296.0
[M]- 694.36955 296.0
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.