CID 11592826

Bdbm9676

Structural Information

Molecular Formula
C36H54N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C36H54N6O8/c1-6-14-26(31(44)33(46)37-21-28(43)39-29(34(47)41(4)5)24-15-9-7-10-16-24)38-32(45)27-19-13-20-42(27)35(48)30(25-17-11-8-12-18-25)40-36(49)50-22-23(2)3/h7,9-10,15-16,23,25-27,29-30H,6,8,11-14,17-22H2,1-5H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t26?,27-,29-,30-/m0/s1
InChIKey
SMBBCUHOBHTHKQ-AGDVDVTHSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

698.4003 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.40758 259.5
[M+Na]+ 721.38952 261.6
[M-H]- 697.39302 264.6
[M+NH4]+ 716.43412 269.3
[M+K]+ 737.36346 252.3
[M+H-H2O]+ 681.39756 249.5
[M+HCOO]- 743.39850 243.7
[M+CH3COO]- 757.41415 292.9
[M+Na-2H]- 719.37497 290.3
[M]+ 698.39975 296.7
[M]- 698.40085 296.7
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.