CID 11571184

Bdbm9678

Structural Information

Molecular Formula
C36H56N6O8
SMILES
CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2CC(CN2C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)C)(C)C
InChI
InChI=1S/C36H56N6O8/c1-11-15-24(28(44)31(46)37-19-26(43)39-27(32(47)41(9)10)23-16-13-12-14-17-23)38-30(45)25-18-36(7,8)21-42(25)33(48)29(35(4,5)6)40-34(49)50-20-22(2)3/h12-14,16-17,22,24-25,27,29H,11,15,18-21H2,1-10H3,(H,37,46)(H,38,45)(H,39,43)(H,40,49)/t24-,25-,27-,29+/m0/s1
InChIKey
YXZAOZSQAONLBB-SEGPTPNXSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

700.41595 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.42323 243.7
[M+Na]+ 723.40517 266.6
[M-H]- 699.40867 265.7
[M+NH4]+ 718.44977 266.6
[M+K]+ 739.37911 260.4
[M+H-H2O]+ 683.41321 248.8
[M+HCOO]- 745.41415 233.4
[M+CH3COO]- 759.42980 294.9
[M+Na-2H]- 721.39062 280.4
[M]+ 700.41540 239.1
[M]- 700.41650 239.1
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

patents stripe