CID 6481503

Bdbm9715

Structural Information

Molecular Formula
C33H50N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](CCC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C33H50N6O8/c1-6-11-23(28(41)31(44)35-18-26(40)36-24(29(34)42)16-15-22-12-8-7-9-13-22)37-30(43)25-14-10-17-39(25)32(45)27(21(4)5)38-33(46)47-19-20(2)3/h7-9,12-13,20-21,23-25,27H,6,10-11,14-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,40)(H,37,43)(H,38,46)/t23?,24-,25-,27-/m0/s1
InChIKey
AWKZNRJNQLQRQQ-LYHPAYDUSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-4-phenylbutan-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

658.369 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.37628 235.8
[M+Na]+ 681.35822 258.3
[M-H]- 657.36172 254.1
[M+NH4]+ 676.40282 253.3
[M+K]+ 697.33216 248.6
[M+H-H2O]+ 641.36626 241.3
[M+HCOO]- 703.36720 223.7
[M+CH3COO]- 717.38285 285.4
[M+Na-2H]- 679.34367 280.8
[M]+ 658.36845 226.7
[M]- 658.36955 226.7
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.